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

• ChemBase ID: 212890
• Molecular Formular: C27H24O9
• Molecular Mass: 492.47406
• Monoisotopic Mass: 492.14203235
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1cc(c(c(c1)OC)OC)OC)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(c(c1)c1cc2ccc(cc2oc1=O)OC(=O)c1cc(OC)c(c(c1)OC)OC)OC
• InChI: InChI=1S/C27H24O9/c1-30-17-8-9-21(31-2)19(13-17)20-10-15-6-7-18(14-22(15)36-27(20)29)35-26(28)16-11-23(32-3)25(34-5)24(12-16)33-4/h6-14H,1-5H3
• InChIKey: RRZCDDGVZBJJCU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164268800
• PubChem CID: 4966139

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.3245263
• LogD (pH = 7.4): 4.3245263
• Log P: 4.3245263
• Molar Refractivity: 130.1196 cm^3
• Polarizability: 50.14509 Å^3
• Polar Surface Area: 98.75 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds