Basic information
- CAS
76752-04-0- Standard SMILES
O=C(O)CCn1c(=O)oc2cc(C(=O)c3ccccc3Cl)ccc21- InChIKey
KTHMUQHTRNDFEG-UHFFFAOYSA-N- Molecular formula
- C17H12ClNO5
- Average molar mass
- 345.7 g/mol
- Monoisotopic mass
- 345.0404002
Names & identifiers
- Preferred name
- 3-Benzoxazolinepropionic acid, 6-(o-chlorobenzoyl)-2-oxo-
- IUPAC
- 3-[6-(2-chlorobenzoyl)-2-oxo-1,3-benzoxazol-3-yl]propanoic acid
Names & synonyms
BRN 56258803-BENZOXAZOLINEPROPIONIC ACID, 6-(o-CHLOROBENZOYL)-2-OXO-6-(o-Chlorobenzoyl)-2-oxo-3-benzoxazolinepropionic acid76752-04-0DTXSID80227576RefChem:276928DTXCID301500673-[6-(2-Chlorobenzoyl)-2-oxo-1,3-benzoxazol-3(2H)-yl]propanoic acid
Database identifiers
- CAS
76752-04-0- PubChem CID
- 53534
- DTXSID
DTXSID80227576- Nikkaji
- J67.926G
Properties
Computed structural properties
- XLogP
- 2.8
- 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
- 525
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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