3-(4-methoxyphenyl)-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 197902
• Molecular Formular: C26H22O4
• Molecular Mass: 398.45048
• Monoisotopic Mass: 398.15180918
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OC/C=C/c1ccccc1)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1c(C)oc2c(c1=O)ccc(c2)OC/C=C/c1ccccc1
• InChI: InChI=1S/C26H22O4/c1-18-25(20-10-12-21(28-2)13-11-20)26(27)23-15-14-22(17-24(23)30-18)29-16-6-9-19-7-4-3-5-8-19/h3-15,17H,16H2,1-2H3/b9-6+
• InChIKey: GVZSYMIWLKOKIJ-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253812
• PubChem CID: 1801888

CALCULATED PROPERTIES

• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.558687
• LogD (pH = 7.4): 5.558687
• Log P: 5.558687
• Molar Refractivity: 119.4169 cm^3
• Polarizability: 45.27003 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 6

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds