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

• ChemBase ID: 195388
• Molecular Formular: C23H24O6
• Molecular Mass: 396.43306
• Monoisotopic Mass: 396.15728849
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc(OC)ccc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cccc(c1)OC
• InChI: InChI=1S/C23H24O6/c1-4-27-22(24)11-10-20-15(2)19-9-8-18(13-21(19)29-23(20)25)28-14-16-6-5-7-17(12-16)26-3/h5-9,12-13H,4,10-11,14H2,1-3H3
• InChIKey: DSHZLACTUNPQFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164251298
• PubChem CID: 1305826

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.9590328
• LogD (pH = 7.4): 3.9590328
• Log P: 3.9590328
• Molar Refractivity: 108.1118 cm^3
• Polarizability: 42.143112 Å^3
• Polar Surface Area: 71.06 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds