3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate

• ChemBase ID: 197701
• Molecular Formular: C28H26O9
• Molecular Mass: 506.50064
• Monoisotopic Mass: 506.15768241
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1cc(OC)c(c(c1)OC)OC
• InChI: InChI=1S/C28H26O9/c1-15-25(16-7-10-20(31-2)22(11-16)32-3)26(29)19-9-8-18(14-21(19)36-15)37-28(30)17-12-23(33-4)27(35-6)24(13-17)34-5/h7-14H,1-6H3
• InChIKey: LIRUBZQHWQAHNX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3,4,5-trimethoxybenzoate
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-2-methyl-4-oxochromen-7-yl 3,4,5-trimethoxybenzoate

Database IDs

• PubChem SID: 164253611
• PubChem CID: 1751714

CALCULATED PROPERTIES

• H Acceptors: 8
• H Donor: 0
• LogD (pH = 5.5): 4.41272
• LogD (pH = 7.4): 4.41272
• Log P: 4.41272
• Molar Refractivity: 135.6782 cm^3
• Polarizability: 51.893547 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds