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

• ChemBase ID: 223519
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC(=O)c1occc1)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1cc2ccc(cc2oc1=O)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O7/c1-25-17-8-6-13(11-20(17)26-2)16-10-14-5-7-15(12-19(14)29-21(16)23)28-22(24)18-4-3-9-27-18/h3-12H,1-2H3
• InChIKey: RSKUNMIEOPAQLU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164279429
• PubChem CID: 1383596

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.857787
• LogD (pH = 7.4): 3.857787
• Log P: 3.857787
• Molar Refractivity: 103.1209 cm^3
• Polarizability: 39.457806 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