methyl 5-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate

• ChemBase ID: 187639
• Molecular Formular: C24H20O6
• Molecular Mass: 404.412
• Monoisotopic Mass: 404.12598836
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1oc(C(=O)OC)cc1)Cc1ccccc1
• Canonical SMILES: COC(=O)c1ccc(o1)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C24H20O6/c1-15-19-10-8-17(28-14-18-9-11-21(29-18)24(26)27-2)13-22(19)30-23(25)20(15)12-16-6-4-3-5-7-16/h3-11,13H,12,14H2,1-2H3
• InChIKey: RGMMBFOQUMMOHV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 5-{[(3-benzyl-4-methyl-2-oxo-2H-chromen-7-yl)oxy]methyl}furan-2-carboxylate
• IUPAC Traditional name: methyl 5-{[(3-benzyl-4-methyl-2-oxochromen-7-yl)oxy]methyl}furan-2-carboxylate

Database IDs

• PubChem SID: 164243549
• PubChem CID: 1320730

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.607204
• LogD (pH = 7.4): 4.607204
• Log P: 4.607204
• Molar Refractivity: 110.2532 cm^3
• Polarizability: 42.383495 Å^3
• Polar Surface Area: 74.97 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds