3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one

• ChemBase ID: 195091
• Molecular Formular: C26H22O5
• Molecular Mass: 414.44988
• Monoisotopic Mass: 414.1467238
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc(OC)ccc1)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C26H22O5/c1-17-22-12-11-21(30-16-24(27)19-9-6-10-20(14-19)29-2)15-25(22)31-26(28)23(17)13-18-7-4-3-5-8-18/h3-12,14-15H,13,16H2,1-2H3
• InChIKey: PZEQQXWOZXGRGT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methylchromen-2-one

Database IDs

• PubChem SID: 164251001
• PubChem CID: 1296518

CALCULATED PROPERTIES

• Acid pKa: 16.542137
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.973557
• LogD (pH = 7.4): 4.973557
• Log P: 4.973557
• Molar Refractivity: 117.7118 cm^3
• Polarizability: 45.494164 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds