Basic information
- CAS
57148-29-5- Standard SMILES
O=C(O)CCC(=O)c1ccc(Oc2ccc(Cl)cc2)cc1- InChIKey
RBSRTJKBLCCGPO-UHFFFAOYSA-N- Molecular formula
- C16H13ClO4
- Average molar mass
- 304.72 g/mol
- Monoisotopic mass
- 304.0502366
Names & identifiers
- Preferred name
- Benzenebutanoic acid, 4-(4-chlorophenoxy)-gamma-oxo-
- IUPAC
- 4-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoic acid
Names & synonyms
57148-29-5Benzenebutanoic acid, 4-(4-chlorophenoxy)-gamma-oxo-CHEMBL3462674-[4-(4-chlorophenoxy)phenyl]-4-oxobutanoic acidNSC61852AI3-32908NCIOpen2_007756SCHEMBL10865120DTXSID80205778BDBM50049241NSC 61852NSC-61852
Show more names
4-[4-(4-Chloro-phenoxy)-phenyl]-4-oxo-butyric acid
Database identifiers
- CAS
57148-29-5- PubChem CID
- 96245
- DTXSID
DTXSID80205778- ChEMBL
CHEMBL346267- Nikkaji
- J727.956F
Properties
Computed structural properties
- XLogP
- 3.6
- Topological polar surface area
- 63.6 Ų
- Hydrogen bond donors
- 1
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 6
- Heavy atoms
- 21
- Formal charge
- 0
- Complexity
- 355
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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