[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

C25H20ClN3O7 — CID 4234768

IUPAC[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H20ClN3O7/c1-14(24(32)28-18-10-8-17(9-11-18)27-15(2)30)36-25(33)20-6-4-3-5-19(20)23(31)16-7-12-21(26)22(13-16)29(34)35/h3-14H,1-2H3,(H,27,30)(H,28,32)
InChIKeyOPIKWSWZCARNGZ-UHFFFAOYSA-N
MW509.90 g/mol
LogP4.62
Rot. Bonds8

About [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate

[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (PubChem CID 4234768) has the molecular formula C25H20ClN3O7 and a molecular weight of 509.90 g/mol. Its IUPAC name is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.

Molecular Properties

Compound Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
PubChem CID4234768
Molecular FormulaC25H20ClN3O7
Molecular Weight509.90 g/mol
Exact Mass509.10
IUPAC Name[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate
SMILESCC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H20ClN3O7/c1-14(24(32)28-18-10-8-17(9-11-18)27-15(2)30)36-25(33)20-6-4-3-5-19(20)23(31)16-7-12-21(26)22(13-16)29(34)35/h3-14H,1-2H3,(H,27,30)(H,28,32)
InChIKeyOPIKWSWZCARNGZ-UHFFFAOYSA-N
XLogP4.62
TPSA144.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.90
LogP ≤ 54.62
H-Bond Donors ≤ 52
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'}

Analyze [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate 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-(3-Cyanoanilino)-2-oxoethyl] 2-(4-chloro-3-nitrobenzoyl)benzoate
CID 2350847
[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-Acetamidoanilino)-2-oxoethyl] 2-benzoylbenzoate
CID 2621873
2-[(4-Chloro-3-nitrophenyl)-oxomethyl]benzoic acid [2-[di(propan-2-yl)amino]-2-oxoethyl] ester
CID 3904314
[1-(2-Methoxy-5-nitroanilino)-1-oxopropan-2-yl] 2-(4-chlorobenzoyl)benzoate
CID 4213000
1-O-ethyl 2-O-[1-[(4-nitrophenyl)carbamoyl]cyclohexyl] benzene-1,2-dicarboxylate
CID 155522787
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 4-chlorobenzoate
CID 155526298
[1-[(4-Nitrophenyl)carbamoyl]cyclohexyl] 2-methylbenzoate
CID 155558658
Methyl 4-chloro-3-[(2-methyl-3-nitrobenzoyl)amino]benzoate
CID 956292

Frequently Asked Questions

What is the IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The IUPAC name of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate (CID 4234768) is [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate.
What is the SMILES notation for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The canonical SMILES for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is CC(=O)Nc1ccc(NC(=O)C(C)OC(=O)c2ccccc2C(=O)c2ccc(Cl)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
The InChIKey is OPIKWSWZCARNGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20ClN3O7/c1-14(24(32)28-18-10-8-17(9-11-18)27-15(2)30)36-25(33)20-6-4-3-5-19(20)23(31)16-7-12-21(26)22(13-16)29(34)35/h3-14H,1-2H3,(H,27,30)(H,28,32).
What are the key properties of [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate?
[1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate has a molecular weight of 509.90 g/mol, XLogP of 4.62, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(4-acetamidoanilino)-1-oxopropan-2-yl] 2-(4-chloro-3-nitrobenzoyl)benzoate is sourced from PubChem (CID 4234768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).