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

• ChemBase ID: 193568
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=C)C)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1coc2c(c1=O)ccc(c2)OCC(=C)C
• InChI: InChI=1S/C20H18O4/c1-13(2)11-23-14-8-9-16-19(10-14)24-12-17(20(16)21)15-6-4-5-7-18(15)22-3/h4-10,12H,1,11H2,2-3H3
• InChIKey: GRKSNXMWWWZHQX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249478
• PubChem CID: 906587

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: 35.58619 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