3-(3,4-dimethoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl furan-2-carboxylate

• ChemBase ID: 197491
• Molecular Formular: C23H18O7
• Molecular Mass: 406.38482
• Monoisotopic Mass: 406.10525292
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C23H18O7/c1-13-21(14-6-9-17(26-2)20(11-14)27-3)22(24)16-8-7-15(12-19(16)29-13)30-23(25)18-5-4-10-28-18/h4-12H,1-3H3
• InChIKey: SBHSWAZPXDBQIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253401
• PubChem CID: 1314569

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9459805
• LogD (pH = 7.4): 3.9459805
• Log P: 3.9459805
• Molar Refractivity: 108.6795 cm^3
• Polarizability: 41.205826 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds