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

• ChemBase ID: 191247
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c12c(c(cc(=O)o1)c1ccc(cc1)OC)ccc(c2C)OCC(=C)C
• Canonical SMILES: COc1ccc(cc1)c1cc(=O)oc2c1ccc(c2C)OCC(=C)C
• InChI: InChI=1S/C21H20O4/c1-13(2)12-24-19-10-9-17-18(11-20(22)25-21(17)14(19)3)15-5-7-16(23-4)8-6-15/h5-11H,1,12H2,2-4H3
• InChIKey: PTXYCMLYHICVGW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247157
• PubChem CID: 905585

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.3892484
• LogD (pH = 7.4): 4.3892484
• Log P: 4.3892484
• Molar Refractivity: 106.5136 cm^3
• Polarizability: 37.36612 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds