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

• ChemBase ID: 188832
• Molecular Formular: C25H26O3
• Molecular Mass: 374.47214
• Monoisotopic Mass: 374.18819469
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)OC/C=C(/CCC=C(C)C)\C)c1ccccc1
• Canonical SMILES: C/C(=C\COc1ccc2c(c1)oc(=O)cc2c1ccccc1)/CCC=C(C)C
• InChI: InChI=1S/C25H26O3/c1-18(2)8-7-9-19(3)14-15-27-21-12-13-22-23(20-10-5-4-6-11-20)17-25(26)28-24(22)16-21/h4-6,8,10-14,16-17H,7,9,15H2,1-3H3/b19-14+
• InChIKey: KZCXEBBZROILCL-XMHGGMMESA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164244742
• PubChem CID: 5579092

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 6.0798473
• LogD (pH = 7.4): 6.0798473
• Log P: 6.0798473
• Molar Refractivity: 124.4853 cm^3
• Polarizability: 43.928772 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