4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate

• ChemBase ID: 194140
• Molecular Formular: C25H20O6
• Molecular Mass: 416.4227
• Monoisotopic Mass: 416.12598836
• SMILES: c12c(c(cc(=O)o2)c2ccc(cc2)OC)ccc(c1C)OC(=O)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)C(=O)Oc1ccc2c(c1C)oc(=O)cc2c1ccc(cc1)OC
• InChI: InChI=1S/C25H20O6/c1-15-22(30-25(27)17-6-10-19(29-3)11-7-17)13-12-20-21(14-23(26)31-24(15)20)16-4-8-18(28-2)9-5-16/h4-14H,1-3H3
• InChIKey: FVDSDOPDZVKWRU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(4-methoxyphenyl)-8-methyl-2-oxo-2H-chromen-7-yl 4-methoxybenzoate
• IUPAC Traditional name: 4-(4-methoxyphenyl)-8-methyl-2-oxochromen-7-yl 4-methoxybenzoate

Database IDs

• PubChem SID: 164250050
• PubChem CID: 3721180

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.0760727
• LogD (pH = 7.4): 5.0760727
• Log P: 5.0760727
• Molar Refractivity: 124.8718 cm^3
• Polarizability: 44.234413 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds