4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenyl-2H-chromen-6-yl benzoate

• ChemBase ID: 217939
• Molecular Formular: C31H20O6
• Molecular Mass: 488.4869
• Monoisotopic Mass: 488.12598836
• SMILES: c1(c2c3c(oc(=O)c2)cc(c(c3)OC(=O)c2ccccc2)c2ccccc2)oc2c(c1)cccc2OC
• Canonical SMILES: COc1cccc2c1oc(c2)c1cc(=O)oc2c1cc(OC(=O)c1ccccc1)c(c2)c1ccccc1
• InChI: InChI=1S/C31H20O6/c1-34-25-14-8-13-21-15-26(36-30(21)25)24-18-29(32)35-28-16-22(19-9-4-2-5-10-19)27(17-23(24)28)37-31(33)20-11-6-3-7-12-20/h2-18H,1H3
• InChIKey: QWAVYKCBJQBBFU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenyl-2H-chromen-6-yl benzoate
• IUPAC Traditional name: 4-(7-methoxy-1-benzofuran-2-yl)-2-oxo-7-phenylchromen-6-yl benzoate

Database IDs

• PubChem SID: 164273849
• PubChem CID: 16407928

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4466724
• LogD (pH = 7.4): 6.4466724
• Log P: 6.4466724
• Molar Refractivity: 147.2222 cm^3
• Polarizability: 55.31587 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds