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

• ChemBase ID: 200289
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C20H18O4/c1-13(2)11-23-16-8-9-17-19(10-16)24-12-18(20(17)21)14-4-6-15(22-3)7-5-14/h4-10,12H,1,11H2,2-3H3
• InChIKey: XEUBQUXHXCUGRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164256199
• PubChem CID: 908448

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.996837
• LogD (pH = 7.4): 3.996837
• Log P: 3.996837
• Molar Refractivity: 92.1113 cm^3
• Polarizability: 35.583824 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