dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate

C12H10Cl3NO4 — CID 168570328

IUPACdimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C12H10Cl3NO4/c1-19-10(17)5-9(12(18)20-2)16-6-3-7(13)11(15)8(14)4-6/h3-5,16H,1-2H3/b9-5+
InChIKeyICYUIBCYGCUGEW-WEVVVXLNSA-N
MW338.57 g/mol
LogP3.29
Rot. Bonds4

About dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate

dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate (PubChem CID 168570328) has the molecular formula C12H10Cl3NO4 and a molecular weight of 338.57 g/mol. Its IUPAC name is dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate.

Molecular Properties

Compound Namedimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
PubChem CID168570328
Molecular FormulaC12H10Cl3NO4
Molecular Weight338.57 g/mol
Exact Mass336.97
IUPAC Namedimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate
SMILESCOC(=O)/C=C(/Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)OC
InChIInChI=1S/C12H10Cl3NO4/c1-19-10(17)5-9(12(18)20-2)16-6-3-7(13)11(15)8(14)4-6/h3-5,16H,1-2H3/b9-5+
InChIKeyICYUIBCYGCUGEW-WEVVVXLNSA-N
XLogP3.29
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.57
LogP ≤ 53.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate 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

dimethyl (Z)-2-(3,4-dichloroanilino)but-2-enedioate
CID 22301916
dimethyl (E)-2-(4-bromo-3-chloroanilino)but-2-enedioate
CID 168566776
dimethyl 2-(4-chloroanilino)but-2-enedioate
CID 2799108
dimethyl (E)-2-[3-chloro-4-(dimethylamino)anilino]but-2-enedioate
CID 168566312
dimethyl (E)-2-(2-chloro-5-methylanilino)but-2-enedioate
CID 168570702
dimethyl (E)-2-[4-[(2,4-dichlorobenzoyl)amino]anilino]but-2-enedioate
CID 168569734
dimethyl (E)-2-(3-fluoro-5-iodoanilino)but-2-enedioate
CID 168566265
dimethyl (E)-2-(3-bromo-2,4-dichloroanilino)but-2-enedioate
CID 168567246
dimethyl (E)-2-(2-bromo-4,6-dichloroanilino)but-2-enedioate
CID 168566178
dimethyl (E)-2-(3-propan-2-ylanilino)but-2-enedioate
CID 168566808
dimethyl (E)-2-[4-(2-chlorophenoxy)anilino]but-2-enedioate
CID 168566601
dimethyl (E)-2-[3,5-bis(phenylcarbamoyl)anilino]but-2-enedioate
CID 168568188

Frequently Asked Questions

What is the IUPAC name of dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate?
The IUPAC name of dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate (CID 168570328) is dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate.
What is the SMILES notation for dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate?
The canonical SMILES for dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate is COC(=O)/C=C(/Nc1cc(Cl)c(Cl)c(Cl)c1)C(=O)OC.
What is the InChIKey of dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate?
The InChIKey is ICYUIBCYGCUGEW-WEVVVXLNSA-N. The full InChI is InChI=1S/C12H10Cl3NO4/c1-19-10(17)5-9(12(18)20-2)16-6-3-7(13)11(15)8(14)4-6/h3-5,16H,1-2H3/b9-5+.
What are the key properties of dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate?
dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate has a molecular weight of 338.57 g/mol, XLogP of 3.29, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl (E)-2-(3,4,5-trichloroanilino)but-2-enedioate is sourced from PubChem (CID 168570328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).