8-methyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 186329
• Molecular Formular: C29H28O4
• Molecular Mass: 440.53022
• Monoisotopic Mass: 440.19875938
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=O)c1ccc(cc1)CCCCC
• Canonical SMILES: CCCCCc1ccc(cc1)C(=O)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C29H28O4/c1-3-4-6-9-21-12-14-23(15-13-21)26(30)19-32-27-17-16-24-25(22-10-7-5-8-11-22)18-28(31)33-29(24)20(27)2/h5,7-8,10-18H,3-4,6,9,19H2,1-2H3
• InChIKey: LADOXMIPCRBHHL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-7-[2-oxo-2-(4-pentylphenyl)ethoxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164242239
• PubChem CID: 1801415

CALCULATED PROPERTIES

• Acid pKa: 16.815266
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 7.0962267
• LogD (pH = 7.4): 7.0962267
• Log P: 7.0962267
• Molar Refractivity: 139.9526 cm^3
• Polarizability: 50.198124 Å^3
• Polar Surface Area: 52.6 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds