[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate

C25H16BrClN2O5 — CID 4092157

IUPAC[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate
SMILESCc1c(Cl)ccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C25H16BrClN2O5/c1-14-21(27)10-9-19-20(12-22(28-24(14)19)15-5-7-17(26)8-6-15)25(31)34-13-23(30)16-3-2-4-18(11-16)29(32)33/h2-12H,13H2,1H3
InChIKeyHQISVISWCCAKTM-UHFFFAOYSA-N
MW539.77 g/mol
LogP6.57
Rot. Bonds6

About [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate

[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate (PubChem CID 4092157) has the molecular formula C25H16BrClN2O5 and a molecular weight of 539.77 g/mol. Its IUPAC name is [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate
PubChem CID4092157
Molecular FormulaC25H16BrClN2O5
Molecular Weight539.77 g/mol
Exact Mass537.99
IUPAC Name[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate
SMILESCc1c(Cl)ccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(Br)cc3)nc12
InChIInChI=1S/C25H16BrClN2O5/c1-14-21(27)10-9-19-20(12-22(28-24(14)19)15-5-7-17(26)8-6-15)25(31)34-13-23(30)16-3-2-4-18(11-16)29(32)33/h2-12H,13H2,1H3
InChIKeyHQISVISWCCAKTM-UHFFFAOYSA-N
XLogP6.57
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.77
LogP ≤ 56.57
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-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
CID 4689787
[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(3,5-dioxo-4-azatetracyclo[5.3.2.02,6.08,10]dodec-11-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 3448178
[2-(3-nitrophenyl)-2-oxoethyl] 2-(3,4-dimethylphenyl)quinoline-4-carboxylate
CID 1347036
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(2,5-dimethylpyrrol-1-yl)phenyl]-6-methylquinoline-4-carboxylate
CID 4681017
[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4990597
[2-(3-nitrophenyl)-2-oxoethyl] 2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4064710
[2-(3-methoxyphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 4067726
[2-(3-nitrophenyl)-2-oxoethyl] 6-bromo-2-[4-(5-methyl-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl)phenyl]quinoline-4-carboxylate
CID 4294811
[2-(3-nitrophenyl)-2-oxoethyl] 3,5-dinitrobenzoate
CID 21177389
[2-(4-nitrophenyl)-2-oxoethyl] 6-bromo-7-chloro-2-[4-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5161790

Frequently Asked Questions

What is the IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate?
The IUPAC name of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate (CID 4092157) is [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate.
What is the SMILES notation for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate?
The canonical SMILES for [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate is Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3cccc([N+](=O)[O-])c3)cc(-c3ccc(Br)cc3)nc12.
What is the InChIKey of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate?
The InChIKey is HQISVISWCCAKTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16BrClN2O5/c1-14-21(27)10-9-19-20(12-22(28-24(14)19)15-5-7-17(26)8-6-15)25(31)34-13-23(30)16-3-2-4-18(11-16)29(32)33/h2-12H,13H2,1H3.
What are the key properties of [2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate?
[2-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate has a molecular weight of 539.77 g/mol, XLogP of 6.57, 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-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate is sourced from PubChem (CID 4092157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).