methyl 5-methyl-4-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 187300
• Molecular Formular: C23H18O6
• Molecular Mass: 390.38542
• Monoisotopic Mass: 390.1103383
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1cc(oc1C)C(=O)OC)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1oc(c(c1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1)C
• InChI: InChI=1S/C23H18O6/c1-14-16(10-21(28-14)23(25)26-2)13-27-17-8-9-18-19(15-6-4-3-5-7-15)12-22(24)29-20(18)11-17/h3-12H,13H2,1-2H3
• InChIKey: KGWKQMKQJHCIKV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-methyl-4-{[(2-oxo-4-phenyl-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-methyl-4-{[(2-oxo-4-phenylchromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164243210
• PubChem CID: 1321582

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.046645
• LogD (pH = 7.4): 4.046645
• Log P: 4.046645
• Molar Refractivity: 115.743 cm^3
• Polarizability: 40.462727 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds