3-Benzoxazolineacetic acid, 6-(o-chlorobenzoyl)-alpha-methyl-2-oxo-
Basic information
- CAS
76752-14-2- Standard SMILES
CC(C(=O)O)n1c(=O)oc2cc(C(=O)c3ccccc3Cl)ccc21- InChIKey
ANINFHZHZBCGFM-UHFFFAOYSA-N- Molecular formula
- C17H12ClNO5
- Average molar mass
- 345.7 g/mol
- Monoisotopic mass
- 345.0404002
Names & identifiers
- Preferred name
- 3-Benzoxazolineacetic acid, 6-(o-chlorobenzoyl)-alpha-methyl-2-oxo-
- IUPAC
- 2-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
Names & synonyms
BRN 56172796-(o-Chlorobenzoyl)-alpha-methyl-2-oxo-3-benzoxazolineacetic acid76752-14-23-BENZOXAZOLINEACETIC ACID, 6-(o-CHLOROBENZOYL)-alpha-METHYL-2-OXO-RefChem:276921DTXSID209980712-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]propanoic acid
Database identifiers
- CAS
76752-14-2- PubChem CID
- 53539
- DTXSID
DTXSID20998071- Nikkaji
- J67.917H
Properties
Computed structural properties
- XLogP
- 3.3
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 4
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 539
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Compound notes
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