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

• ChemBase ID: 185398
• Molecular Formular: C22H16O6
• Molecular Mass: 376.35884
• Monoisotopic Mass: 376.09468823
• SMILES: c1(c2c(oc(=O)c1)cc(OCc1oc(C(=O)OC)cc1)cc2)c1ccccc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C22H16O6/c1-25-22(24)19-10-8-16(27-19)13-26-15-7-9-17-18(14-5-3-2-4-6-14)12-21(23)28-20(17)11-15/h2-12H,13H2,1H3
• InChIKey: VGJSDDMLPHVXGD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164241308
• PubChem CID: 984711

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.7670848
• LogD (pH = 7.4): 3.7670848
• Log P: 3.7670848
• Molar Refractivity: 110.4708 cm^3
• Polarizability: 38.700954 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