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

• ChemBase ID: 197385
• Molecular Formular: C22H21NO7
• Molecular Mass: 411.40464
• Monoisotopic Mass: 411.13180202
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1ccc([N+](=O)[O-])cc1)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C22H21NO7/c1-3-28-21(24)11-10-19-14(2)18-9-8-17(12-20(18)30-22(19)25)29-13-15-4-6-16(7-5-15)23(26)27/h4-9,12H,3,10-11,13H2,1-2H3
• InChIKey: PXDKXDHECIHOGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164253295
• PubChem CID: 1295508

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.0566883
• LogD (pH = 7.4): 4.0566883
• Log P: 4.0566883
• Molar Refractivity: 108.9733 cm^3
• Polarizability: 41.52742 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds