4-oxo-3-phenyl-4H-chromen-7-yl benzoate

• ChemBase ID: 189625
• Molecular Formular: C22H14O4
• Molecular Mass: 342.34416
• Monoisotopic Mass: 342.08920893
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1ccccc1)cc2)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C22H14O4/c23-21-18-12-11-17(26-22(24)16-9-5-2-6-10-16)13-20(18)25-14-19(21)15-7-3-1-4-8-15/h1-14H
• InChIKey: ASIFKZIJDIDMPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-4H-chromen-7-yl benzoate
• IUPAC Traditional name: 4-oxo-3-phenylchromen-7-yl benzoate

Database IDs

• PubChem SID: 164245535
• PubChem CID: 710559

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.999004
• LogD (pH = 7.4): 4.999004
• Log P: 4.999004
• Molar Refractivity: 97.5431 cm^3
• Polarizability: 37.41785 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds