[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate

C25H17ClN2O5 — CID 4689787

IUPAC[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C25H17ClN2O5/c1-15-21(26)12-11-19-20(13-22(27-24(15)19)16-5-3-2-4-6-16)25(30)33-14-23(29)17-7-9-18(10-8-17)28(31)32/h2-13H,14H2,1H3
InChIKeyLOJCCUDROYYLBN-UHFFFAOYSA-N
MW460.87 g/mol
LogP5.81
Rot. Bonds6

About [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate

[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate (PubChem CID 4689787) has the molecular formula C25H17ClN2O5 and a molecular weight of 460.87 g/mol. Its IUPAC name is [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
PubChem CID4689787
Molecular FormulaC25H17ClN2O5
Molecular Weight460.87 g/mol
Exact Mass460.08
IUPAC Name[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate
SMILESCc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12
InChIInChI=1S/C25H17ClN2O5/c1-15-21(26)12-11-19-20(13-22(27-24(15)19)16-5-3-2-4-6-16)25(30)33-14-23(29)17-7-9-18(10-8-17)28(31)32/h2-13H,14H2,1H3
InChIKeyLOJCCUDROYYLBN-UHFFFAOYSA-N
XLogP5.81
TPSA99.40 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500460.87
LogP ≤ 55.81
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-(3-nitrophenyl)-2-oxoethyl] 2-(4-bromophenyl)-7-chloro-8-methylquinoline-4-carboxylate
CID 4092157
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
[2-oxo-2-(4-phenylphenyl)ethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5047237
bis[2-(4-nitrophenyl)-2-oxoethyl] quinoline-2,4-dicarboxylate
CID 3110866
[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
[2-(4-methylphenyl)-2-oxoethyl] 7-chloro-2-[4-(3,5-dioxo-4-azatricyclo[5.2.1.02,6]dec-8-en-4-yl)phenyl]-8-methylquinoline-4-carboxylate
CID 5244060
[2-(4-chloro-3-nitrophenyl)-2-oxoethyl] 2-(4-methoxyphenyl)quinoline-4-carboxylate
CID 1418885
[2-(4-nitrophenyl)-2-oxoethyl] 3-methyl-2-phenylquinoline-4-carboxylate
CID 19132559
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-nitrophenyl)-4-phenylquinoline-6-carboxylate
CID 126024991
[2-oxo-2-(4-phenylphenyl)ethyl] 2-(4-methylphenyl)quinoline-4-carboxylate
CID 5076248
[2-(4-bromophenyl)-2-oxoethyl] 2-chloro-5-nitrobenzoate
CID 2306188
[2-(4-methylphenyl)-2-oxoethyl] 8-methyl-2-[4-(4-methylphenyl)phenyl]quinoline-4-carboxylate
CID 3741388

Frequently Asked Questions

What is the IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate?
The IUPAC name of [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate (CID 4689787) is [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate.
What is the SMILES notation for [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate?
The canonical SMILES for [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate is Cc1c(Cl)ccc2c(C(=O)OCC(=O)c3ccc([N+](=O)[O-])cc3)cc(-c3ccccc3)nc12.
What is the InChIKey of [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate?
The InChIKey is LOJCCUDROYYLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17ClN2O5/c1-15-21(26)12-11-19-20(13-22(27-24(15)19)16-5-3-2-4-6-16)25(30)33-14-23(29)17-7-9-18(10-8-17)28(31)32/h2-13H,14H2,1H3.
What are the key properties of [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate?
[2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate has a molecular weight of 460.87 g/mol, XLogP of 5.81, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-nitrophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-phenylquinoline-4-carboxylate is sourced from PubChem (CID 4689787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).