3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl furan-2-carboxylate

• ChemBase ID: 211430
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c1(c(c2c(oc1=O)ccc(OC(=O)c1occc1)c2)C)c1c(ccc(c1)OC)OC
• Canonical SMILES: COc1ccc(cc1c1c(=O)oc2c(c1C)cc(cc2)OC(=O)c1ccco1)OC
• InChI: InChI=1S/C23H18O7/c1-13-16-12-15(29-22(24)20-5-4-10-28-20)7-9-19(16)30-23(25)21(13)17-11-14(26-2)6-8-18(17)27-3/h4-12H,1-3H3
• InChIKey: CQLUVFWOWZGWSX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxo-2H-chromen-6-yl furan-2-carboxylate
• IUPAC Traditional name: 3-(2,5-dimethoxyphenyl)-4-methyl-2-oxochromen-6-yl furan-2-carboxylate

Database IDs

• PubChem SID: 164267340
• PubChem CID: 4838330

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.1571817
• LogD (pH = 7.4): 4.1571817
• Log P: 4.1571817
• Molar Refractivity: 107.4029 cm^3
• Polarizability: 41.290833 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds