ethyl 3-{4,8-dimethyl-7-[(4-nitrophenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 195747
• Molecular Formular: C23H23NO7
• Molecular Mass: 425.43122
• Monoisotopic Mass: 425.14745208
• SMILES: c12oc(=O)c(c(c1ccc(c2C)OCc1ccc([N+](=O)[O-])cc1)C)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2C)OCc1ccc(cc1)[N+](=O)[O-]
• InChI: InChI=1S/C23H23NO7/c1-4-29-21(25)12-10-19-14(2)18-9-11-20(15(3)22(18)31-23(19)26)30-13-16-5-7-17(8-6-16)24(27)28/h5-9,11H,4,10,12-13H2,1-3H3
• InChIKey: LKLWAEDZUOPQFF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{4,8-dimethyl-7-[(4-nitrophenyl)methoxy]-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{4,8-dimethyl-7-[(4-nitrophenyl)methoxy]-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164251657
• PubChem CID: 1622381

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.57011
• LogD (pH = 7.4): 4.57011
• Log P: 4.57011
• Molar Refractivity: 114.0145 cm^3
• Polarizability: 43.2882 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