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

• ChemBase ID: 196571
• Molecular Formular: C26H22O8
• Molecular Mass: 462.44808
• Monoisotopic Mass: 462.13146766
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1cc(c(c(c1)OC)OC)OC)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1cc(cc(c1OC)OC)C(=O)Oc1ccc2c(c1)occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C26H22O8/c1-29-20-8-6-5-7-17(20)19-14-33-21-13-16(9-10-18(21)24(19)27)34-26(28)15-11-22(30-2)25(32-4)23(12-15)31-3/h5-14H,1-4H3
• InChIKey: BZBZUERVYWCWLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164252481
• PubChem CID: 1522788

CALCULATED PROPERTIES

• H Acceptors: 7
• H Donor: 0
• LogD (pH = 5.5): 4.3683186
• LogD (pH = 7.4): 4.3683186
• Log P: 4.3683186
• Molar Refractivity: 123.3959 cm^3
• Polarizability: 47.522682 Å^3
• Polar Surface Area: 89.52 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds