[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate

C23H16Cl3N3O4 — CID 4140531

IUPAC[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESCC(=NNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16Cl3N3O4/c1-13(28-29-22(31)21(30)27-17-8-11-19(25)20(26)12-17)14-4-9-18(10-5-14)33-23(32)15-2-6-16(24)7-3-15/h2-12H,1H3,(H,27,30)(H,29,31)
InChIKeyUWVCCKFIFUBLCH-UHFFFAOYSA-N
MW504.76 g/mol
LogP5.34
Rot. Bonds5

About [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate

[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (PubChem CID 4140531) has the molecular formula C23H16Cl3N3O4 and a molecular weight of 504.76 g/mol. Its IUPAC name is [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
PubChem CID4140531
Molecular FormulaC23H16Cl3N3O4
Molecular Weight504.76 g/mol
Exact Mass503.02
IUPAC Name[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
SMILESCC(=NNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C23H16Cl3N3O4/c1-13(28-29-22(31)21(30)27-17-8-11-19(25)20(26)12-17)14-4-9-18(10-5-14)33-23(32)15-2-6-16(24)7-3-15/h2-12H,1H3,(H,27,30)(H,29,31)
InChIKeyUWVCCKFIFUBLCH-UHFFFAOYSA-N
XLogP5.34
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500504.76
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate 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

[4-[(E)-N-[[2-(4-carbamoylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate
CID 19659120
[4-[(E)-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 51060935
N-(4-chlorophenyl)-N'-[(E)-1-(4-methoxyphenyl)ethylideneamino]oxamide
CID 19661028
[4-[(E)-N-[[2-(3-chloro-4-fluoroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 19660760
[4-[N-[[2-(2,5-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 5105772
[4-[(E)-[[2-(4-acetamidoanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 19659684
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
[4-[(E)-N-[[2-(3,5-dimethylanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 2-chlorobenzoate
CID 19659876
[4-[N-[[2-(4-ethoxyanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-methylbenzoate
CID 5051283
[4-[(E)-C-methyl-N-[[2-oxo-2-[4-(trifluoromethyl)anilino]acetyl]amino]carbonimidoyl]phenyl] 4-methoxybenzoate
CID 19658629
[4-[(E)-N-[[2-[2-chloro-5-(trifluoromethyl)anilino]-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] benzoate
CID 19660784
[4-[(E)-N-[[2-(4-acetamidoanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] thiophene-2-carboxylate
CID 19658750

Frequently Asked Questions

What is the IUPAC name of [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate (CID 4140531) is [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is CC(=NNC(=O)C(=O)Nc1ccc(Cl)c(Cl)c1)c1ccc(OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
The InChIKey is UWVCCKFIFUBLCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16Cl3N3O4/c1-13(28-29-22(31)21(30)27-17-8-11-19(25)20(26)12-17)14-4-9-18(10-5-14)33-23(32)15-2-6-16(24)7-3-15/h2-12H,1H3,(H,27,30)(H,29,31).
What are the key properties of [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate?
[4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate has a molecular weight of 504.76 g/mol, XLogP of 5.34, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[N-[[2-(3,4-dichloroanilino)-2-oxoacetyl]amino]-C-methylcarbonimidoyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 4140531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).