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

• ChemBase ID: 191630
• Molecular Formular: C24H24O7
• Molecular Mass: 424.44316
• Monoisotopic Mass: 424.15220311
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cc(OC)ccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCC(=O)c1cccc(c1)OC
• InChI: InChI=1S/C24H24O7/c1-4-29-23(26)11-10-20-15(2)19-9-8-18(13-22(19)31-24(20)27)30-14-21(25)16-6-5-7-17(12-16)28-3/h5-9,12-13H,4,10-11,14H2,1-3H3
• InChIKey: QVSSIHPHTWWBHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164247540
• PubChem CID: 1299578

CALCULATED PROPERTIES

• Acid pKa: 16.542185
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.466782
• LogD (pH = 7.4): 3.466782
• Log P: 3.466782
• Molar Refractivity: 113.4009 cm^3
• Polarizability: 44.058735 Å^3
• Polar Surface Area: 88.13 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds