[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate

C20H15ClN2O5 — CID 1336836

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
SMILESCc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C20H15ClN2O5/c1-11-3-6-17-14(7-11)15(8-12(2)22-17)20(25)28-10-19(24)13-4-5-16(21)18(9-13)23(26)27/h3-9H,10H2,1-2H3
InChIKeyXGTPLSKNYNSLQG-UHFFFAOYSA-N
MW398.80 g/mol
LogP4.45
Rot. Bonds5

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate (PubChem CID 1336836) has the molecular formula C20H15ClN2O5 and a molecular weight of 398.80 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
PubChem CID1336836
Molecular FormulaC20H15ClN2O5
Molecular Weight398.80 g/mol
Exact Mass398.07
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
SMILESCc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1
InChIInChI=1S/C20H15ClN2O5/c1-11-3-6-17-14(7-11)15(8-12(2)22-17)20(25)28-10-19(24)13-4-5-16(21)18(9-13)23(26)27/h3-9H,10H2,1-2H3
InChIKeyXGTPLSKNYNSLQG-UHFFFAOYSA-N
XLogP4.45
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.80
LogP ≤ 54.45
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] 2,6-dimethylquinoline-4-carboxylate
CID 1336825
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-[4-(5,6-dibromo-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4695032
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-methyl-2-[4-(8-methyl-3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]quinoline-4-carboxylate
CID 5121870
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1418885
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2243963
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 4-[(4-methylbenzoyl)amino]benzoate
CID 1339104
[2-(4-chlorophenyl)-2-oxoethyl] 2-methylquinoline-4-carboxylate
CID 882322
[2-(3,4-dimethoxyphenyl)-2-oxoethyl] 4-chloro-3-nitrobenzoate
CID 7471099
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1422767
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(4-methyl-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3470948
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate (CID 1336836) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate is Cc1ccc2nc(C)cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c2c1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
The InChIKey is XGTPLSKNYNSLQG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15ClN2O5/c1-11-3-6-17-14(7-11)15(8-12(2)22-17)20(25)28-10-19(24)13-4-5-16(21)18(9-13)23(26)27/h3-9H,10H2,1-2H3.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate has a molecular weight of 398.80 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate is sourced from PubChem (CID 1336836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).