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

• ChemBase ID: 208642
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(=O)c(cc2c(o1)cc(OCC(=C)C)cc2)c1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)c1cc2ccc(cc2oc1=O)OCC(=C)C
• InChI: InChI=1S/C20H18O4/c1-13(2)12-23-17-9-6-15-10-18(20(21)24-19(15)11-17)14-4-7-16(22-3)8-5-14/h4-11H,1,12H2,2-3H3
• InChIKey: KTLOTYYDANOAKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264552
• PubChem CID: 1424916

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.110716
• LogD (pH = 7.4): 4.110716
• Log P: 4.110716
• Molar Refractivity: 92.3718 cm^3
• Polarizability: 35.67295 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