methyl 2-{7-[2-(3-methoxyphenyl)-2-oxoethoxy]-4-methyl-2-oxo-2H-chromen-3-yl}acetate

• ChemBase ID: 195093
• Molecular Formular: C22H20O7
• Molecular Mass: 396.39
• Monoisotopic Mass: 396.12090298
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc(OC)ccc1)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C22H20O7/c1-13-17-8-7-16(10-20(17)29-22(25)18(13)11-21(24)27-3)28-12-19(23)14-5-4-6-15(9-14)26-2/h4-10H,11-12H2,1-3H3
• InChIKey: LLAYJZMHJOINAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251003
• PubChem CID: 1798689

CALCULATED PROPERTIES

• Acid pKa: 16.542088
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.6654055
• LogD (pH = 7.4): 2.6654055
• Log P: 2.6654055
• Molar Refractivity: 104.0513 cm^3
• Polarizability: 40.388138 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds