prop-2-en-1-yl 2-{[3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate

• ChemBase ID: 194909
• Molecular Formular: C22H20O6
• Molecular Mass: 380.3906
• Monoisotopic Mass: 380.12598836
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=O)OCC=C)cc2)c1c(OC)cccc1
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)oc(c(c2=O)c1ccccc1OC)C
• InChI: InChI=1S/C22H20O6/c1-4-11-26-20(23)13-27-15-9-10-17-19(12-15)28-14(2)21(22(17)24)16-7-5-6-8-18(16)25-3/h4-10,12H,1,11,13H2,2-3H3
• InChIKey: RXIDBZWCBVRUMS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: prop-2-en-1-yl 2-{[3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl]oxy}acetate
• IUPAC Traditional name: prop-2-en-1-yl 2-{[3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl]oxy}acetate

Database IDs

• PubChem SID: 164250819
• PubChem CID: 1798433

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.5794258
• LogD (pH = 7.4): 3.5794258
• Log P: 3.5794258
• Molar Refractivity: 104.5021 cm^3
• Polarizability: 40.042934 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds