ethyl 3-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate

• ChemBase ID: 197160
• Molecular Formular: C23H23NO8
• Molecular Mass: 441.43062
• Monoisotopic Mass: 441.1423667
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc([N+](=O)[O-])ccc1OC)CCC(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C23H23NO8/c1-4-30-22(25)10-8-19-14(2)18-7-6-17(12-21(18)32-23(19)26)31-13-15-11-16(24(27)28)5-9-20(15)29-3/h5-7,9,11-12H,4,8,10,13H2,1-3H3
• InChIKey: ROFKJLOOHHYBIJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxo-2H-chromen-3-yl}propanoate
• IUPAC Traditional name: ethyl 3-{7-[(2-methoxy-5-nitrophenyl)methoxy]-4-methyl-2-oxochromen-3-yl}propanoate

Database IDs

• PubChem SID: 164253070
• PubChem CID: 1296035

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.899017
• LogD (pH = 7.4): 3.899017
• Log P: 3.899017
• Molar Refractivity: 115.4365 cm^3
• Polarizability: 44.07027 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds