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

• ChemBase ID: 197271
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)Oc1ccc(cc1)OC
• Canonical SMILES: COc1ccc(cc1)Oc1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C20H18O5/c1-13(2)11-23-16-8-9-17-18(10-16)24-12-19(20(17)21)25-15-6-4-14(22-3)5-7-15/h4-10,12H,1,11H2,2-3H3
• InChIKey: KQGMXQDFYCCHHU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253181
• PubChem CID: 890177

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.8857772
• LogD (pH = 7.4): 3.8857772
• Log P: 3.8857772
• Molar Refractivity: 93.8865 cm^3
• Polarizability: 36.191566 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds