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

• ChemBase ID: 197498
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1occc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1ccco1
• InChI: InChI=1S/C22H16O6/c1-13-20(15-6-3-4-7-17(15)25-2)21(23)16-10-9-14(12-19(16)27-13)28-22(24)18-8-5-11-26-18/h3-12H,1-2H3
• InChIKey: ZUHNSEPBGTTZQI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253408
• PubChem CID: 1306464

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.103652
• LogD (pH = 7.4): 4.103652
• Log P: 4.103652
• Molar Refractivity: 102.2163 cm^3
• Polarizability: 38.670067 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds