4-oxo-3-phenyl-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 200756
• Molecular Formular: C20H12O5
• Molecular Mass: 332.30628
• Monoisotopic Mass: 332.06847348
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)c1ccccc1
• Canonical SMILES: O=C(c1ccco1)Oc1ccc2c(c1)occ(c2=O)c1ccccc1
• InChI: InChI=1S/C20H12O5/c21-19-15-9-8-14(25-20(22)17-7-4-10-23-17)11-18(15)24-12-16(19)13-5-2-1-3-6-13/h1-12H
• InChIKey: DYKCZLJVTLXZCR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-3-phenyl-4H-chromen-7-yl furan-2-carboxylate
• IUPAC Traditional name: 4-oxo-3-phenylchromen-7-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164256666
• PubChem CID: 908605

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.0592504
• LogD (pH = 7.4): 4.0592504
• Log P: 4.0592504
• Molar Refractivity: 89.934 cm^3
• Polarizability: 34.29951 Å^3
• Polar Surface Area: 65.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds