3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methoxybenzoate

• ChemBase ID: 209072
• Molecular Formular: C24H18O6
• Molecular Mass: 402.39612
• Monoisotopic Mass: 402.1103383
• SMILES: c1(=O)c(cc2c(o1)cc(OC(=O)c1c(OC)cccc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OC(=O)c1ccccc1OC
• InChI: InChI=1S/C24H18O6/c1-27-17-10-7-15(8-11-17)20-13-16-9-12-18(14-22(16)30-24(20)26)29-23(25)19-5-3-4-6-21(19)28-2/h3-14H,1-2H3
• InChIKey: FRSIZTJETPDUPR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-2-oxo-2H-chromen-7-yl 2-methoxybenzoate
• IUPAC Traditional name: 3-(4-methoxyphenyl)-2-oxochromen-7-yl 2-methoxybenzoate

Database IDs

• PubChem SID: 164264982
• PubChem CID: 1785437

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.79754
• LogD (pH = 7.4): 4.79754
• Log P: 4.79754
• Molar Refractivity: 110.73 cm^3
• Polarizability: 42.544548 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds