3-hexyl-4-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one

• ChemBase ID: 189104
• Molecular Formular: C24H26O4
• Molecular Mass: 378.46084
• Monoisotopic Mass: 378.18310931
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=O)c1ccccc1)cc2)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1ccccc1
• InChI: InChI=1S/C24H26O4/c1-3-4-5-9-12-21-17(2)20-14-13-19(15-23(20)28-24(21)26)27-16-22(25)18-10-7-6-8-11-18/h6-8,10-11,13-15H,3-5,9,12,16H2,1-2H3
• InChIKey: ABFJSPPGLBDVFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4-methyl-7-(2-oxo-2-phenylethoxy)-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-4-methyl-7-(2-oxo-2-phenylethoxy)chromen-2-one

Database IDs

• PubChem SID: 164245014
• PubChem CID: 1789258

CALCULATED PROPERTIES

• Acid pKa: 16.687286
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.775699
• LogD (pH = 7.4): 5.775699
• Log P: 5.775699
• Molar Refractivity: 109.5576 cm^3
• Polarizability: 42.594154 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