Basic information
- CAS
39497-12-6- Standard SMILES
CCCOC(=O)c1cc2ccccc2oc1=O- InChIKey
WEIHNHDMVCFGRA-UHFFFAOYSA-N- Molecular formula
- C13H12O4
- Average molar mass
- 232.23 g/mol
- Monoisotopic mass
- 232.07355886
Names & identifiers
- Preferred name
- 2H-1-Benzopyran-3-carboxylic acid, 2-oxo-, propyl ester
- IUPAC
- propyl 2-oxochromene-3-carboxylate
Names & synonyms
39497-12-62H-1-BENZOPYRAN-3-CARBOXYLIC ACID, 2-OXO-, PROPYL ESTERDTXSID60192637RefChem:1065193DTXCID00115128Propyl coumarin-3-carboxylatepropyl 2-oxochromene-3-carboxylatePropyl 2-oxo-2H-1-benzopyran-3-carboxylateBRN 02225732-Oxo-2H-1-benzopyran-3-carboxylic acid propyl esterChemDiv3_002252MLS000089775
Show more names
CHEMBL1411151SCHEMBL14134577HMS1479G08HMS2498F14AKOS001264157propyl 2-oxo-2H-chromene-3-carboxylateSMR000024393ST50102703
Database identifiers
- CAS
39497-12-6- PubChem CID
- 38280
- DTXSID
DTXSID60192637- ChEMBL
CHEMBL1411151
Properties
Computed structural properties
- XLogP
- 2.9
- Topological polar surface area
- 52.6 Ų
- Hydrogen bond donors
- 0
- Hydrogen bond acceptors
- 4
- Rotatable bonds
- 4
- Heavy atoms
- 17
- Formal charge
- 0
- Complexity
- 345
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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