3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 195215
• Molecular Formular: C27H24O5
• Molecular Mass: 428.47646
• Monoisotopic Mass: 428.16237387
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCC(=O)c1cc(OC)ccc1)C)Cc1ccccc1
• Canonical SMILES: COc1cccc(c1)C(=O)COc1ccc2c(c1C)oc(=O)c(c2C)Cc1ccccc1
• InChI: InChI=1S/C27H24O5/c1-17-22-12-13-25(31-16-24(28)20-10-7-11-21(15-20)30-3)18(2)26(22)32-27(29)23(17)14-19-8-5-4-6-9-19/h4-13,15H,14,16H2,1-3H3
• InChIKey: ZUWIGMJXQYBOCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4,8-dimethylchromen-2-one

Database IDs

• PubChem SID: 164251125
• PubChem CID: 1306509

CALCULATED PROPERTIES

• Acid pKa: 16.545946
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.4869785
• LogD (pH = 7.4): 5.4869785
• Log P: 5.4869785
• Molar Refractivity: 122.753 cm^3
• Polarizability: 47.261326 Å^3
• Polar Surface Area: 61.83 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds