7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-8-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 189159
• Molecular Formular: C26H28O3
• Molecular Mass: 388.49872
• Monoisotopic Mass: 388.20384476
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OC/C=C(\CCC=C(C)C)/C
• Canonical SMILES: C/C(=C/COc1ccc2c(c1C)oc(=O)cc2c1ccccc1)/CCC=C(C)C
• InChI: InChI=1S/C26H28O3/c1-18(2)9-8-10-19(3)15-16-28-24-14-13-22-23(21-11-6-5-7-12-21)17-25(27)29-26(22)20(24)4/h5-7,9,11-15,17H,8,10,16H2,1-4H3/b19-15-
• InChIKey: JOVVKIFTXVIETF-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-8-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-8-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164245069
• PubChem CID: 1789487

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.593269
• LogD (pH = 7.4): 6.593269
• Log P: 6.593269
• Molar Refractivity: 129.5265 cm^3
• Polarizability: 45.697304 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds