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

• ChemBase ID: 189150
• Molecular Formular: C27H30O4
• Molecular Mass: 418.5247
• Monoisotopic Mass: 418.21440944
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OC/C=C(\CCC=C(C)C)/C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OC/C=C(\CCC=C(C)C)/C
• InChI: InChI=1S/C27H30O4/c1-18(2)7-6-8-19(3)15-16-30-25-14-13-23-24(17-26(28)31-27(23)20(25)4)21-9-11-22(29-5)12-10-21/h7,9-15,17H,6,8,16H2,1-5H3/b19-15-
• InChIKey: SGFOETJOCHRQKB-CYVLTUHYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164245060
• PubChem CID: 1789481

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.4355974
• LogD (pH = 7.4): 6.4355974
• Log P: 6.4355974
• Molar Refractivity: 135.9897 cm^3
• Polarizability: 48.191708 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds