[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate

C22H15ClN2O6 — CID 2621905

IUPAC[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN2O6/c23-18-11-10-15(12-19(18)25(29)30)24-20(26)13-31-22(28)17-9-5-4-8-16(17)21(27)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)
InChIKeyDTZDVCRXTVAPLK-UHFFFAOYSA-N
MW438.82 g/mol
LogP4.27
Rot. Bonds7

About [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate (PubChem CID 2621905) has the molecular formula C22H15ClN2O6 and a molecular weight of 438.82 g/mol. Its IUPAC name is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate.

Molecular Properties

Compound Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
PubChem CID2621905
Molecular FormulaC22H15ClN2O6
Molecular Weight438.82 g/mol
Exact Mass438.06
IUPAC Name[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C22H15ClN2O6/c23-18-11-10-15(12-19(18)25(29)30)24-20(26)13-31-22(28)17-9-5-4-8-16(17)21(27)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26)
InChIKeyDTZDVCRXTVAPLK-UHFFFAOYSA-N
XLogP4.27
TPSA115.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.82
LogP ≤ 54.27
H-Bond Donors ≤ 51
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'}

Analyze [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-nitrobenzoate
CID 2619683
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-methyl-2-nitrobenzoate
CID 2612383
[2-(2-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 7865591
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-ethylsulfinylbenzoate
CID 7801554
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 3-phenylfuran-2-carboxylate
CID 27187265
[2-(4-acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
2-O-[2-(4-fluoro-3-nitroanilino)-2-oxoethyl] 1-O-methyl benzene-1,2-dicarboxylate
CID 56505500
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
CID 7835632
[2-(4-iodoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2335613
[2-(3,4-dimethoxyanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2371288
[2-(2,5-dichlorophenyl)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 23882207
[2-(3-methylanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621778

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
The IUPAC name of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate (CID 2621905) is [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate.
What is the SMILES notation for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
The canonical SMILES for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate is O=C(COC(=O)c1ccccc1C(=O)c1ccccc1)Nc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
The InChIKey is DTZDVCRXTVAPLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15ClN2O6/c23-18-11-10-15(12-19(18)25(29)30)24-20(26)13-31-22(28)17-9-5-4-8-16(17)21(27)14-6-2-1-3-7-14/h1-12H,13H2,(H,24,26).
What are the key properties of [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate?
[2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate has a molecular weight of 438.82 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-3-nitroanilino)-2-oxoethyl] 2-benzoylbenzoate is sourced from PubChem (CID 2621905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).