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

• ChemBase ID: 202136
• Molecular Formular: C21H14O6
• Molecular Mass: 362.33226
• Monoisotopic Mass: 362.07903817
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)c1occc1)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C21H14O6/c1-24-14-6-4-13(5-7-14)17-12-26-19-11-15(8-9-16(19)20(17)22)27-21(23)18-3-2-10-25-18/h2-12H,1H3
• InChIKey: NGCXDABGEMKQJG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164258046
• PubChem CID: 1763269

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9015791
• LogD (pH = 7.4): 3.9015791
• Log P: 3.9015791
• Molar Refractivity: 96.3972 cm^3
• Polarizability: 36.83219 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds