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

• ChemBase ID: 198283
• Molecular Formular: C21H19NO8
• Molecular Mass: 413.37746
• Monoisotopic Mass: 413.11106657
• SMILES: c1(c(=O)oc2c(c1C)ccc(c2)OCc1cc([N+](=O)[O-])ccc1OC)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(=O)oc2c(c1C)ccc(c2)OCc1cc(ccc1OC)[N+](=O)[O-]
• InChI: InChI=1S/C21H19NO8/c1-12-16-6-5-15(9-19(16)30-21(24)17(12)10-20(23)28-3)29-11-13-8-14(22(25)26)4-7-18(13)27-2/h4-9H,10-11H2,1-3H3
• InChIKey: ZVYZBDSFJYWFQM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164254193
• PubChem CID: 1558421

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 3.0976405
• LogD (pH = 7.4): 3.0976405
• Log P: 3.0976405
• Molar Refractivity: 106.0869 cm^3
• Polarizability: 40.41036 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 8
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds