7-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 187815
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1(c2c(oc(=O)c1)cc(cc2OCC(=C)C)C)c1ccccc1
• Canonical SMILES: CC(=C)COc1cc(C)cc2c1c(cc(=O)o2)c1ccccc1
• InChI: InChI=1S/C20H18O3/c1-13(2)12-22-17-9-14(3)10-18-20(17)16(11-19(21)23-18)15-7-5-4-6-8-15/h4-11H,1,12H2,2-3H3
• InChIKey: QEQIQMVFGPRCTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 7-methyl-5-[(2-methylprop-2-en-1-yl)oxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164243725
• PubChem CID: 854110

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.5469193
• LogD (pH = 7.4): 4.5469193
• Log P: 4.5469193
• Molar Refractivity: 100.0504 cm^3
• Polarizability: 34.860794 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds