methyl 4-({[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate

• ChemBase ID: 213106
• Molecular Formular: C26H22O7
• Molecular Mass: 446.44868
• Monoisotopic Mass: 446.13655304
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OCc1ccc(C(=O)OC)cc1)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc2ccc(cc2oc1=O)OCc1ccc(cc1)C(=O)OC)OC
• InChI: InChI=1S/C26H22O7/c1-29-19-10-11-23(30-2)21(13-19)22-12-18-8-9-20(14-24(18)33-26(22)28)32-15-16-4-6-17(7-5-16)25(27)31-3/h4-14H,15H2,1-3H3
• InChIKey: BRVGMMLTLXJHHB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-({[3-(2,5-dimethoxyphenyl)-2-oxo-2H-chromen-7-yl]oxy}methyl)benzoate
• IUPAC Traditional name: methyl 4-({[3-(2,5-dimethoxyphenyl)-2-oxochromen-7-yl]oxy}methyl)benzoate

Database IDs

• PubChem SID: 164269016
• PubChem CID: 4966590

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.7063837
• LogD (pH = 7.4): 4.7063837
• Log P: 4.7063837
• Molar Refractivity: 122.0282 cm^3
• Polarizability: 46.926067 Å^3
• Polar Surface Area: 80.29 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds