2-(6-Benzoyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
Basic information
- CAS
76752-11-9- Standard SMILES
CC(C(=O)O)n1c(=O)oc2cc(C(=O)c3ccccc3)ccc21- InChIKey
DWZGSXBZMDUMHX-UHFFFAOYSA-N- Molecular formula
- C17H13NO5
- Average molar mass
- 311.29 g/mol
- Monoisotopic mass
- 311.07937252
Names & identifiers
- Preferred name
- 2-(6-Benzoyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acid
- IUPAC
- 2-(6-benzoyl-2-oxo-1,3-benzoxazol-3-yl)propanoic acid
Names & synonyms
76752-11-9DTXSID909980682-(6-Benzoyl-2-oxo-1,3-benzoxazol-3(2H)-yl)propanoic acidRefChem:1061384DTXCID901425064BRN 56025356-Benzoyl-alpha-methyl-2-oxo-3-benzoxazolineacetic acid3-BENZOXAZOLINEACETIC ACID, 6-BENZOYL-alpha-METHYL-2-OXO-
Database identifiers
- CAS
76752-11-9- PubChem CID
- 53536
- DTXSID
DTXSID90998068- Nikkaji
- J67.916J
Properties
Computed structural properties
- XLogP
- 2.7
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 499
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Compound notes
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