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

• ChemBase ID: 188580
• Molecular Formular: C26H28O4
• Molecular Mass: 404.49812
• Monoisotopic Mass: 404.19875938
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC/C=C(/CCC=C(C)C)\C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2)OC/C=C(/CCC=C(C)C)\C
• InChI: InChI=1S/C26H28O4/c1-18(2)6-5-7-19(3)14-15-29-22-12-13-23-24(17-26(27)30-25(23)16-22)20-8-10-21(28-4)11-9-20/h6,8-14,16-17H,5,7,15H2,1-4H3/b19-14+
• InChIKey: KBJJUPGWLFOWSW-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244490
• PubChem CID: 1781234

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.922176
• LogD (pH = 7.4): 5.922176
• Log P: 5.922176
• Molar Refractivity: 130.9485 cm^3
• Polarizability: 46.423492 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