Basic information
- CAS
76752-02-8- Standard SMILES
O=C(O)CCn1c(=O)oc2cc(C(=O)c3ccc(Cl)cc3)ccc21- InChIKey
REAYAGKKTMZUQW-UHFFFAOYSA-N- Molecular formula
- C17H12ClNO5
- Average molar mass
- 345.7 g/mol
- Monoisotopic mass
- 345.0404002
Names & identifiers
- Preferred name
- 3-Benzoxazolinepropionic acid, 6-(p-chlorobenzoyl)-2-oxo-
- IUPAC
- 3-[6-(4-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
Names & synonyms
BRN 56246206-(p-Chlorobenzoyl)-2-oxo-3-benzoxazolinepropionic acid76752-02-83-BENZOXAZOLINEPROPIONIC ACID, 6-(p-CHLOROBENZOYL)-2-OXO-RefChem:276929DTXSID709980663-[6-(4-Chlorobenzoyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]propanoic acid
Database identifiers
- CAS
76752-02-8- PubChem CID
- 53532
- DTXSID
DTXSID70998066- Nikkaji
- J67.927E
Properties
Computed structural properties
- XLogP
- 3
- Topological polar surface area
- 83.9 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 24
- Formal charge
- 0
- Complexity
- 517
Related reactions
0 records
No reaction records under the current filter.
Compound notes
Loading…