3-(4-methoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one

• ChemBase ID: 208052
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(=O)c(c(c2c(o1)cc(OCC(=C)C)cc2)C)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(=O)oc2c(c1C)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C21H20O4/c1-13(2)12-24-17-9-10-18-14(3)20(21(22)25-19(18)11-17)15-5-7-16(23-4)8-6-15/h5-11H,1,12H2,2-4H3
• InChIKey: BVNABDBZBSYDEN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-methoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-2H-chromen-2-one
• IUPAC Traditional name: 3-(4-methoxyphenyl)-4-methyl-7-[(2-methylprop-2-en-1-yl)oxy]chromen-2-one

Database IDs

• PubChem SID: 164263962
• PubChem CID: 1782454

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4101105
• LogD (pH = 7.4): 4.4101105
• Log P: 4.4101105
• Molar Refractivity: 96.6538 cm^3
• Polarizability: 37.515083 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