[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate

C26H20N2O5 — CID 1347036

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1C
InChIInChI=1S/C26H20N2O5/c1-16-10-11-18(12-17(16)2)24-14-22(21-8-3-4-9-23(21)27-24)26(30)33-15-25(29)19-6-5-7-20(13-19)28(31)32/h3-14H,15H2,1-2H3
InChIKeyPTJYCEOWVBRUHZ-UHFFFAOYSA-N
MW440.46 g/mol
LogP5.47
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate (PubChem CID 1347036) has the molecular formula C26H20N2O5 and a molecular weight of 440.46 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
PubChem CID1347036
Molecular FormulaC26H20N2O5
Molecular Weight440.46 g/mol
Exact Mass440.14
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1C
InChIInChI=1S/C26H20N2O5/c1-16-10-11-18(12-17(16)2)24-14-22(21-8-3-4-9-23(21)27-24)26(30)33-15-25(29)19-6-5-7-20(13-19)28(31)32/h3-14H,15H2,1-2H3
InChIKeyPTJYCEOWVBRUHZ-UHFFFAOYSA-N
XLogP5.47
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.46
LogP ≤ 55.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 4068691
[2-(3-nitrophenyl)-2-oxoethyl] 2-ethyl-3-methylquinoline-4-carboxylate
CID 23904985
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3322640
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]quinoline-4-carboxylate
CID 3389410
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 2-(3,4-dimethoxyphenyl)quinoline-4-carboxylate
CID 16530903
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4101850
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate (CID 1347036) is [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)c3ccccc3n2)cc1C.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
The InChIKey is PTJYCEOWVBRUHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O5/c1-16-10-11-18(12-17(16)2)24-14-22(21-8-3-4-9-23(21)27-24)26(30)33-15-25(29)19-6-5-7-20(13-19)28(31)32/h3-14H,15H2,1-2H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate has a molecular weight of 440.46 g/mol, XLogP of 5.47, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1347036), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).