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

• ChemBase ID: 186692
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c12c(c(cc(=O)o1)c1ccccc1)ccc(c2C)OCC(=C)C
• Canonical SMILES: CC(=C)COc1ccc2c(c1C)oc(=O)cc2c1ccccc1
• InChI: InChI=1S/C20H18O3/c1-13(2)12-22-18-10-9-16-17(15-7-5-4-6-8-15)11-19(21)23-20(16)14(18)3/h4-11H,1,12H2,2-3H3
• InChIKey: YYTIQXIIGCOOHH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 8-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 8-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164242602
• PubChem CID: 701632

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: 34.861046 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