3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3-nitrobenzoate

• ChemBase ID: 193716
• Molecular Formular: C24H17NO7
• Molecular Mass: 431.39428
• Monoisotopic Mass: 431.10050189
• SMILES: c1(c(=O)c2c(oc1C)cc(OC(=O)c1cc([N+](=O)[O-])ccc1)cc2)c1c(OC)cccc1
• Canonical SMILES: COc1ccccc1c1c(C)oc2c(c1=O)ccc(c2)OC(=O)c1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C24H17NO7/c1-14-22(18-8-3-4-9-20(18)30-2)23(26)19-11-10-17(13-21(19)31-14)32-24(27)15-6-5-7-16(12-15)25(28)29/h3-13H,1-2H3
• InChIKey: LUZMGRRYBOISMX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-methoxyphenyl)-2-methyl-4-oxo-4H-chromen-7-yl 3-nitrobenzoate
• IUPAC Traditional name: 3-(2-methoxyphenyl)-2-methyl-4-oxochromen-7-yl 3-nitrobenzoate

Database IDs

• PubChem SID: 164249626
• PubChem CID: 1300023

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.9833894
• LogD (pH = 7.4): 4.9833894
• Log P: 4.9833894
• Molar Refractivity: 117.1501 cm^3
• Polarizability: 43.66912 Å^3
• Polar Surface Area: 107.65 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds