[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate

C14H12Cl3NO3 — CID 7779222

IUPAC[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3NO3/c1-2-3-4-5-14(20)21-8-13(19)18-12-7-10(16)9(15)6-11(12)17/h2-7H,8H2,1H3,(H,18,19)/b3-2+,5-4+
InChIKeyYBTVHFZHCSUCMM-MQQKCMAXSA-N
MW348.61 g/mol
LogP4.26
Rot. Bonds5

About [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate

[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate (PubChem CID 7779222) has the molecular formula C14H12Cl3NO3 and a molecular weight of 348.61 g/mol. Its IUPAC name is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
PubChem CID7779222
Molecular FormulaC14H12Cl3NO3
Molecular Weight348.61 g/mol
Exact Mass346.99
IUPAC Name[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
SMILESC/C=C/C=C/C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C14H12Cl3NO3/c1-2-3-4-5-14(20)21-8-13(19)18-12-7-10(16)9(15)6-11(12)17/h2-7H,8H2,1H3,(H,18,19)/b3-2+,5-4+
InChIKeyYBTVHFZHCSUCMM-MQQKCMAXSA-N
XLogP4.26
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.61
LogP ≤ 54.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate 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-(2-chloro-5-nitroanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618562
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate
CID 7699128
[2-(2,6-diethylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618327
[2-[2-(2,4-dichlorophenyl)ethylamino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2617983
[2-[4-(dimethylamino)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 2618235
[2-(3-bromo-4-methylanilino)-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779268
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
[2-[2-(cyclopentylcarbamoyl)anilino]-2-oxoethyl] (2E,4E)-hexa-2,4-dienoate
CID 7778930
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] 2,5-dimethylfuran-3-carboxylate
CID 8861610
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508343
[2-(2-chloro-5-piperidin-1-ylsulfonylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7699132

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
The IUPAC name of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate (CID 7779222) is [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate.
What is the SMILES notation for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
The canonical SMILES for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate is C/C=C/C=C/C(=O)OCC(=O)Nc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
The InChIKey is YBTVHFZHCSUCMM-MQQKCMAXSA-N. The full InChI is InChI=1S/C14H12Cl3NO3/c1-2-3-4-5-14(20)21-8-13(19)18-12-7-10(16)9(15)6-11(12)17/h2-7H,8H2,1H3,(H,18,19)/b3-2+,5-4+.
What are the key properties of [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate?
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate has a molecular weight of 348.61 g/mol, XLogP of 4.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate is sourced from PubChem (CID 7779222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).