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

• ChemBase ID: 194728
• Molecular Formular: C21H18O6
• Molecular Mass: 366.36402
• Monoisotopic Mass: 366.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OCC(=O)OCC=C)cc2)c1c(OC)cccc1
• Canonical SMILES: C=CCOC(=O)COc1ccc2c(c1)occ(c2=O)c1ccccc1OC
• InChI: InChI=1S/C21H18O6/c1-3-10-25-20(22)13-26-14-8-9-16-19(11-14)27-12-17(21(16)23)15-6-4-5-7-18(15)24-2/h3-9,11-12H,1,10,13H2,2H3
• InChIKey: MCHUZSCJDSTJHA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250638
• PubChem CID: 1748460

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.377353
• LogD (pH = 7.4): 3.377353
• Log P: 3.377353
• Molar Refractivity: 98.683 cm^3
• Polarizability: 38.20545 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds