[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C23H14ClN3O6 — CID 2350847

IUPAC[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H14ClN3O6/c24-19-9-8-15(11-20(19)27(31)32)22(29)17-6-1-2-7-18(17)23(30)33-13-21(28)26-16-5-3-4-14(10-16)12-25/h1-11H,13H2,(H,26,28)
InChIKeyQVPUEUACKIJHFV-UHFFFAOYSA-N
MW463.83 g/mol
LogP4.15
Rot. Bonds7

About [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 2350847) has the molecular formula C23H14ClN3O6 and a molecular weight of 463.83 g/mol. Its IUPAC name is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID2350847
Molecular FormulaC23H14ClN3O6
Molecular Weight463.83 g/mol
Exact Mass463.06
IUPAC Name[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESN#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1
InChIInChI=1S/C23H14ClN3O6/c24-19-9-8-15(11-20(19)27(31)32)22(29)17-6-1-2-7-18(17)23(30)33-13-21(28)26-16-5-3-4-14(10-16)12-25/h1-11H,13H2,(H,26,28)
InChIKeyQVPUEUACKIJHFV-UHFFFAOYSA-N
XLogP4.15
TPSA139.40 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.83
LogP ≤ 54.15
H-Bond Donors ≤ 51
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-[2-Cyanoethyl(methyl)amino]-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2402478
[2-(Methylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405263
[2-(2,6-Dichloro-3-methylanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2405965
2-Oxo-2-(propylamino)ethyl 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2407399
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[1-(4-Acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 4234768
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 4-chlorobenzoate
CID 155526298
Methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 956292
[2-(Cyclopropylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2097287
[2-(3-Nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2343897
[2-(Cycloheptylamino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2371253
[2-(4-Chlorophenyl)-2-oxoethyl] 4-[(3-nitrobenzoyl)amino]benzoate
CID 23829354

Frequently Asked Questions

What is the IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 2350847) is [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is N#Cc1cccc(NC(=O)COC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)c1.
What is the InChIKey of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is QVPUEUACKIJHFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H14ClN3O6/c24-19-9-8-15(11-20(19)27(31)32)22(29)17-6-1-2-7-18(17)23(30)33-13-21(28)26-16-5-3-4-14(10-16)12-25/h1-11H,13H2,(H,26,28).
What are the key properties of [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 463.83 g/mol, XLogP of 4.15, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 2350847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).