3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-methylpropanoate

• ChemBase ID: 195927
• Molecular Formular: C20H18O6
• Molecular Mass: 354.35332
• Monoisotopic Mass: 354.1103383
• SMILES: c1(c(=O)c2c(oc1)cc(OC(=O)C(C)C)cc2)Oc1cc(OC)ccc1
• Canonical SMILES: COc1cccc(c1)Oc1coc2c(c1=O)ccc(c2)OC(=O)C(C)C
• InChI: InChI=1S/C20H18O6/c1-12(2)20(22)26-15-7-8-16-17(10-15)24-11-18(19(16)21)25-14-6-4-5-13(9-14)23-3/h4-12H,1-3H3
• InChIKey: ONESGSYBIMCCJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenoxy)-4-oxo-4H-chromen-7-yl 2-methylpropanoate
• IUPAC Traditional name: 3-(3-methoxyphenoxy)-4-oxochromen-7-yl 2-methylpropanoate

Database IDs

• PubChem SID: 164251837
• PubChem CID: 1305914

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.9196205
• LogD (pH = 7.4): 3.9196205
• Log P: 3.9196205
• Molar Refractivity: 94.3124 cm^3
• Polarizability: 36.523193 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds