(N-benzoylanilino) 2,4,6-trichlorobenzoate

C20H12Cl3NO3 — CID 59855646

IUPAC(N-benzoylanilino) 2,4,6-trichlorobenzoate
SMILESO=C(ON(C(=O)c1ccccc1)c1ccccc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl3NO3/c21-14-11-16(22)18(17(23)12-14)20(26)27-24(15-9-5-2-6-10-15)19(25)13-7-3-1-4-8-13/h1-12H
InChIKeyACYZHPVKGDMPJU-UHFFFAOYSA-N
MW420.68 g/mol
LogP6.07
Rot. Bonds3

About (N-benzoylanilino) 2,4,6-trichlorobenzoate

(N-benzoylanilino) 2,4,6-trichlorobenzoate (PubChem CID 59855646) has the molecular formula C20H12Cl3NO3 and a molecular weight of 420.68 g/mol. Its IUPAC name is (N-benzoylanilino) 2,4,6-trichlorobenzoate.

Molecular Properties

Compound Name(N-benzoylanilino) 2,4,6-trichlorobenzoate
PubChem CID59855646
Molecular FormulaC20H12Cl3NO3
Molecular Weight420.68 g/mol
Exact Mass418.99
IUPAC Name(N-benzoylanilino) 2,4,6-trichlorobenzoate
SMILESO=C(ON(C(=O)c1ccccc1)c1ccccc1)c1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C20H12Cl3NO3/c21-14-11-16(22)18(17(23)12-14)20(26)27-24(15-9-5-2-6-10-15)19(25)13-7-3-1-4-8-13/h1-12H
InChIKeyACYZHPVKGDMPJU-UHFFFAOYSA-N
XLogP6.07
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500420.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (N-benzoylanilino) 2,4,6-trichlorobenzoate with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (N-benzoylanilino) 2,4,6-trichlorobenzoate?
The IUPAC name of (N-benzoylanilino) 2,4,6-trichlorobenzoate (CID 59855646) is (N-benzoylanilino) 2,4,6-trichlorobenzoate.
What is the SMILES notation for (N-benzoylanilino) 2,4,6-trichlorobenzoate?
The canonical SMILES for (N-benzoylanilino) 2,4,6-trichlorobenzoate is O=C(ON(C(=O)c1ccccc1)c1ccccc1)c1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of (N-benzoylanilino) 2,4,6-trichlorobenzoate?
The InChIKey is ACYZHPVKGDMPJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl3NO3/c21-14-11-16(22)18(17(23)12-14)20(26)27-24(15-9-5-2-6-10-15)19(25)13-7-3-1-4-8-13/h1-12H.
What are the key properties of (N-benzoylanilino) 2,4,6-trichlorobenzoate?
(N-benzoylanilino) 2,4,6-trichlorobenzoate has a molecular weight of 420.68 g/mol, XLogP of 6.07, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (N-benzoylanilino) 2,4,6-trichlorobenzoate is sourced from PubChem (CID 59855646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).