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

• ChemBase ID: 198722
• Molecular Formular: C28H27NO3
• Molecular Mass: 425.51888
• Monoisotopic Mass: 425.19909373
• SMILES: c1(c(=O)oc2c(c1)ccc(c2)OC/C=C(/CCC=C(C)C)\C)c1nc2c(cc1)cccc2
• Canonical SMILES: C/C(=C\COc1ccc2c(c1)oc(=O)c(c2)c1ccc2c(n1)cccc2)/CCC=C(C)C
• InChI: InChI=1S/C28H27NO3/c1-19(2)7-6-8-20(3)15-16-31-23-13-11-22-17-24(28(30)32-27(22)18-23)26-14-12-21-9-4-5-10-25(21)29-26/h4-5,7,9-15,17-18H,6,8,16H2,1-3H3/b20-15+
• InChIKey: UOQTYHOLIYZSPV-HMMYKYKNSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254632
• PubChem CID: 1753294

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.8580194
• LogD (pH = 7.4): 6.8582387
• Log P: 6.8582416
• Molar Refractivity: 128.934 cm^3
• Polarizability: 50.66092 Å^3
• Polar Surface Area: 48.42 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds