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

• ChemBase ID: 199595
• Molecular Formular: C22H16O7
• Molecular Mass: 392.35824
• Monoisotopic Mass: 392.08960285
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)c1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(ccc1OC)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O7/c1-25-17-8-5-13(10-20(17)26-2)16-12-28-19-11-14(6-7-15(19)21(16)23)29-22(24)18-4-3-9-27-18/h3-12H,1-2H3
• InChIKey: VWWPDECCXUNJBA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164255505
• PubChem CID: 1804028

CALCULATED PROPERTIES

• Log P: 3.743908
• Molar Refractivity: 102.8604 cm^3
• Polarizability: 39.372288 Å^3
• Polar Surface Area: 84.2 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.743908
• LogD (pH = 7.4): 3.743908

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds