2-oxo-4-phenyl-2H-chromen-7-yl 4-methylbenzoate

• ChemBase ID: 189782
• Molecular Formular: C23H16O4
• Molecular Mass: 356.37074
• Monoisotopic Mass: 356.10485899
• SMILES: c1(c2c(oc(=O)c1)cc(OC(=O)c1ccc(cc1)C)cc2)c1ccccc1
• Canonical SMILES: Cc1ccc(cc1)C(=O)Oc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C23H16O4/c1-15-7-9-17(10-8-15)23(25)26-18-11-12-19-20(16-5-3-2-4-6-16)14-22(24)27-21(19)13-18/h2-14H,1H3
• InChIKey: OERYRGSBWATACY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-oxo-4-phenyl-2H-chromen-7-yl 4-methylbenzoate
• IUPAC Traditional name: 2-oxo-4-phenylchromen-7-yl 4-methylbenzoate

Database IDs

• PubChem SID: 164245692
• PubChem CID: 1572026

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.391415
• LogD (pH = 7.4): 5.391415
• Log P: 5.391415
• Molar Refractivity: 111.9454 cm^3
• Polarizability: 39.198273 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds