[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

C25H17ClN2O6 — CID 1418885

IUPAC[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIInChI=1S/C25H17ClN2O6/c1-33-17-9-6-15(7-10-17)22-13-19(18-4-2-3-5-21(18)27-22)25(30)34-14-24(29)16-8-11-20(26)23(12-16)28(31)32/h2-13H,14H2,1H3
InChIKeyKJEOSWIYNVKUED-UHFFFAOYSA-N
MW476.87 g/mol
LogP5.51
Rot. Bonds7

About [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate

[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (PubChem CID 1418885) has the molecular formula C25H17ClN2O6 and a molecular weight of 476.87 g/mol. Its IUPAC name is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
PubChem CID1418885
Molecular FormulaC25H17ClN2O6
Molecular Weight476.87 g/mol
Exact Mass476.08
IUPAC Name[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
SMILESCOc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1
InChIInChI=1S/C25H17ClN2O6/c1-33-17-9-6-15(7-10-17)22-13-19(18-4-2-3-5-21(18)27-22)25(30)34-14-24(29)16-8-11-20(26)23(12-16)28(31)32/h2-13H,14H2,1H3
InChIKeyKJEOSWIYNVKUED-UHFFFAOYSA-N
XLogP5.51
TPSA108.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.87
LogP ≤ 55.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methoxyphenyl)quinoline-4-carboxylate
CID 3808658
[2-(4-methyl-3-nitrophenyl)-2-oxoethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 1336635
[2-(6-methoxynaphthalen-2-yl)-2-oxoethyl] 2-phenylquinoline-4-carboxylate
CID 23937440
[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-(1,3-dioxoisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 3322640
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2,6-dimethylquinoline-4-carboxylate
CID 1336836
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 2243963
[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-(3,4-difluorophenyl)-2-oxoethyl] 2-(4-chlorophenyl)quinoline-4-carboxylate
CID 2114772
[2-(4-cyclohexylphenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 4516242
[2-oxo-2-(2-oxo-3,4-dihydro-1H-quinolin-6-yl)ethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 55366832

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate (CID 1418885) is [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is COc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Cl)c([N+](=O)[O-])c3)c3ccccc3n2)cc1.
What is the InChIKey of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
The InChIKey is KJEOSWIYNVKUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O6/c1-33-17-9-6-15(7-10-17)22-13-19(18-4-2-3-5-21(18)27-22)25(30)34-14-24(29)16-8-11-20(26)23(12-16)28(31)32/h2-13H,14H2,1H3.
What are the key properties of [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate?
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate has a molecular weight of 476.87 g/mol, XLogP of 5.51, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate is sourced from PubChem (CID 1418885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).