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

C27H22N2O5 — CID 1422767

IUPAC[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)cc1C
InChIInChI=1S/C27H22N2O5/c1-16-8-10-19(12-18(16)3)24-14-22(21-6-4-5-7-23(21)28-24)27(31)34-15-26(30)20-11-9-17(2)25(13-20)29(32)33/h4-14H,15H2,1-3H3
InChIKeyGQJVFUALUUSTNL-UHFFFAOYSA-N
MW454.48 g/mol
LogP5.77
Rot. Bonds6

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

[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate (PubChem CID 1422767) has the molecular formula C27H22N2O5 and a molecular weight of 454.48 g/mol. Its IUPAC name is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
PubChem CID1422767
Molecular FormulaC27H22N2O5
Molecular Weight454.48 g/mol
Exact Mass454.15
IUPAC Name[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)cc1C
InChIInChI=1S/C27H22N2O5/c1-16-8-10-19(12-18(16)3)24-14-22(21-6-4-5-7-23(21)28-24)27(31)34-15-26(30)20-11-9-17(2)25(13-20)29(32)33/h4-14H,15H2,1-3H3
InChIKeyGQJVFUALUUSTNL-UHFFFAOYSA-N
XLogP5.77
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.48
LogP ≤ 55.77
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-(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-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3322640
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1418885
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336825
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4149644
[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-(4-methyl-3-nitrophenyl)-2-oxoethyl] 1,4-dihydroxynaphthalene-2-carboxylate
CID 7228497
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 4-benzoylbenzoate
CID 7203764
[2-(4-fluorophenyl)-2-oxoethyl] 2-(4-fluorophenyl)quinoline-4-carboxylate
CID 5037527

Frequently Asked Questions

What is the IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate (CID 1422767) is [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(C)c([N+](=O)[O-])c3)c3ccccc3n2)cc1C.
What is the InChIKey of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
The InChIKey is GQJVFUALUUSTNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22N2O5/c1-16-8-10-19(12-18(16)3)24-14-22(21-6-4-5-7-23(21)28-24)27(31)34-15-26(30)20-11-9-17(2)25(13-20)29(32)33/h4-14H,15H2,1-3H3.
What are the key properties of [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate?
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate has a molecular weight of 454.48 g/mol, XLogP of 5.77, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1422767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).