3-hexyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 188012
• Molecular Formular: C26H30O4
• Molecular Mass: 406.514
• Monoisotopic Mass: 406.21440944
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OC(C(=O)c1ccccc1)C)C)CCCCCC
• Canonical SMILES: CCCCCCc1c(=O)oc2c(c1C)ccc(c2C)OC(C(=O)c1ccccc1)C
• InChI: InChI=1S/C26H30O4/c1-5-6-7-11-14-22-17(2)21-15-16-23(18(3)25(21)30-26(22)28)29-19(4)24(27)20-12-9-8-10-13-20/h8-10,12-13,15-16,19H,5-7,11,14H2,1-4H3
• InChIKey: OWDFCCXBJJHINM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-hexyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-hexyl-4,8-dimethyl-7-[(1-oxo-1-phenylpropan-2-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164243922
• PubChem CID: 3340683

CALCULATED PROPERTIES

• Acid pKa: 16.94156
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.857885
• LogD (pH = 7.4): 6.857885
• Log P: 6.857885
• Molar Refractivity: 119.0927 cm^3
• Polarizability: 46.20511 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