5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7-methyl-4-phenyl-2H-chromen-2-one

• ChemBase ID: 188840
• Molecular Formular: C26H28O3
• Molecular Mass: 388.49872
• Monoisotopic Mass: 388.20384476
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OC/C=C(\CCC=C(C)C)/C)C)c1ccccc1
• Canonical SMILES: C/C(=C/COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1)/CCC=C(C)C
• InChI: InChI=1S/C26H28O3/c1-18(2)9-8-10-19(3)13-14-28-23-15-20(4)16-24-26(23)22(17-25(27)29-24)21-11-6-5-7-12-21/h5-7,9,11-13,15-17H,8,10,14H2,1-4H3/b19-13-
• InChIKey: QJNVXHWLZHAAOW-UYRXBGFRSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7-methyl-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 5-{[(2Z)-3,7-dimethylocta-2,6-dien-1-yl]oxy}-7-methyl-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164244750
• PubChem CID: 1789057

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: 45.697052 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