6-oxo-6H-benzo[c]chromen-3-yl benzoate

• ChemBase ID: 181140
• Molecular Formular: C20H12O4
• Molecular Mass: 316.30688
• Monoisotopic Mass: 316.07355886
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OC(=O)c1ccccc1
• Canonical SMILES: O=C(c1ccccc1)Oc1ccc2c(c1)oc(=O)c1c2cccc1
• InChI: InChI=1S/C20H12O4/c21-19(13-6-2-1-3-7-13)23-14-10-11-16-15-8-4-5-9-17(15)20(22)24-18(16)12-14/h1-12H
• InChIKey: RGVYMDARSMLQKU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-oxo-6H-benzo[c]chromen-3-yl benzoate
• IUPAC Traditional name: 6-oxobenzo[c]chromen-3-yl benzoate

Database IDs

• PubChem SID: 164237050
• PubChem CID: 703669

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.586763
• LogD (pH = 7.4): 4.586763
• Log P: 4.586763
• Molar Refractivity: 88.742 cm^3
• Polarizability: 35.266953 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds