(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid

C10H6Cl3NO3 — CID 134109602

IUPAC(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H6Cl3NO3/c11-5-1-3-6(4-2-5)14-9(15)7(12)8(13)10(16)17/h1-4H,(H,14,15)(H,16,17)/b8-7+
InChIKeyPQTJSIMYSQEFFH-BQYQJAHWSA-N
MW294.52 g/mol
LogP3.05
Rot. Bonds3

About (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid

(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid (PubChem CID 134109602) has the molecular formula C10H6Cl3NO3 and a molecular weight of 294.52 g/mol. Its IUPAC name is (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid.

Molecular Properties

Compound Name(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid
PubChem CID134109602
Molecular FormulaC10H6Cl3NO3
Molecular Weight294.52 g/mol
Exact Mass292.94
IUPAC Name(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid
SMILESO=C(O)/C(Cl)=C(\Cl)C(=O)Nc1ccc(Cl)cc1
InChIInChI=1S/C10H6Cl3NO3/c11-5-1-3-6(4-2-5)14-9(15)7(12)8(13)10(16)17/h1-4H,(H,14,15)(H,16,17)/b8-7+
InChIKeyPQTJSIMYSQEFFH-BQYQJAHWSA-N
XLogP3.05
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.52
LogP ≤ 53.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid 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

(E)-2,3-dichloro-4-(4-hydroxyanilino)-4-oxobut-2-enoic acid
CID 134117407
N-(4-chlorophenyl)-2-oxopropanamide
CID 4252596
3-[(4-chlorophenyl)carbamoyl]but-3-enoic acid
CID 71372890
(1Z)-2-(4-chloroanilino)-N-(4-chlorophenyl)-2-oxoethanehydrazonoyl chloride
CID 15626985
N-(4-acetylphenyl)-N'-(4-chlorophenyl)oxamide
CID 108514724
2-amino-N-(4-chlorophenyl)-2-hydroxyiminoacetamide
CID 6846906
4-[(4-chlorophenyl)carbamoylamino]-2,3-dimethyl-4-oxobut-2-enoic acid
CID 76992167
N-(4-chlorophenyl)-2-methylidenebutanediamide
CID 139973194
N'-(5-chloro-2-hydroxyphenyl)-N-(4-chlorophenyl)oxamide
CID 108516598
(1S,2S,3S,4R)-2-N,3-N-bis(4-chlorophenyl)bicyclo[2.2.1]hept-5-ene-2,3-dicarboxamide
CID 1100687
N-(4-chlorophenyl)-N'-(2,6-dimethylphenyl)oxamide
CID 108516687
2,2,2-tribromo-N-(4-chlorophenyl)acetamide
CID 10916515

Frequently Asked Questions

What is the IUPAC name of (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
The IUPAC name of (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid (CID 134109602) is (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid.
What is the SMILES notation for (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
The canonical SMILES for (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid is O=C(O)/C(Cl)=C(\Cl)C(=O)Nc1ccc(Cl)cc1.
What is the InChIKey of (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
The InChIKey is PQTJSIMYSQEFFH-BQYQJAHWSA-N. The full InChI is InChI=1S/C10H6Cl3NO3/c11-5-1-3-6(4-2-5)14-9(15)7(12)8(13)10(16)17/h1-4H,(H,14,15)(H,16,17)/b8-7+.
What are the key properties of (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid?
(E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid has a molecular weight of 294.52 g/mol, XLogP of 3.05, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2,3-dichloro-4-(4-chloroanilino)-4-oxobut-2-enoic acid is sourced from PubChem (CID 134109602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).