Chemical identity

(S)-Methyl-2-(3-benzoylphenyl)propanoate

CAS 81601-91-4 · C17H16O3

01Identity

Identifiers and names for this exact compound. Empty fields are left unassigned.

Lazychem IDLC-17859
PubChem CID838943
Name(S)-Methyl-2-(3-benzoylphenyl)propanoate
CAS RN81601-91-4
Molecular formulaC17H16O3
Molecular weight268.31 g/mol
IUPAC namemethyl (S)-2-(3-benzoylphenyl)propanoate
InChIKeyBIOCOYIPJQMGTN-LBPRGKRZSA-N

02Structure identifiers

2D structurePubChem CID 838943
2D structure: (S)-Methyl-2-(3-benzoylphenyl)propanoate, CAS 81601-91-4
Structure of (S)-Methyl-2-(3-benzoylphenyl)propanoate (CAS 81601-91-4). LazyChem record. Source identity: PubChem CID 838943. Confirm the identifiers before analytical use.Download structure image

Structure facts for this exact identity.

Molecular formulaC17H16O3
InChIKeyBIOCOYIPJQMGTN-LBPRGKRZSA-N
Ring count2
Defined stereocentres1
Unassigned stereocentres0
SMILESC[C@@H](C1=CC(=CC=C1)C(=O)C2=CC=CC=C2)C(=O)OC
InChIInChI=1S/C17H16O3/c1-12(17(19)20-2)14-9-6-10-15(11-14)16(18)13-7-4-3-5-8-13/h3-12H,1-2H3/t12-/m0/s1

03Stereochemistry

The published structure contains 1 defined and 0 unassigned tetrahedral stereocentre. The exact wedge-and-dash depiction is shown above.

Defined stereocentres12D structure
Unassigned stereocentres02D structure
Assignment statusFully assignedExact published identity
Tetrahedral upper bound≤ 2Before symmetry reduction

Published same-connectivity configurations

2 records

These records have the same connectivity, molecular formula and protonation layer, but a different complete InChIKey stereochemical layer. Only separately structure-linked records are shown.

Scope: The mathematical 2^n value is only an upper bound. Symmetry and other stereogenic elements can change the number of distinct stereoisomers. A hypothetical configuration is not published as a compound record without a verified structure identity.

04India status for this compound

These results apply only to this exact compound name and CAS number. Confirm the current official instruments before making a regulatory decision.

NDPS / RCSNOT FOUND IN REVIEWED ENTRIESCAS 81601-91-4 was not found in the reviewed exact-identity entries. Generic, class, analogue, salt and isomer provisions were not evaluated.
SCOMETNOT FOUND IN REVIEWED CAS ENTRIESCAS 81601-91-4 was not found in the reviewed exact-CAS mapping. Generic and analogue entries were not evaluated.

05Names and relationships

Associated parent compound

Ketoprofen

View API and impurity family

Other names

  • Ketoprofen Impurity 27
  • methyl (2S)-2-(3-benzoylphenyl)propanoate
  • UNII-S65R4656M1
  • Benzeneacetic acid, 3-benzoyl-alpha-methyl-, methyl ester, (S)-
  • Dexketoprofen Methyl Ester
  • METHYL-2-(3-BENZOYLPHENYL)PROPANOATE, (S)-

Related records from the same parent family

06Documented history

Dated discovery, occurrence, use and issue claims are published only when a suitable primary or government source is available.

No dated history available

No verified discovery, first report, occurrence, use or issue event is currently available for this identity.

07Sources