[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate

C12H10Cl3NO3 — CID 7699128

IUPAC[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3NO3/c1-2-3-11(18)19-6-10(17)16-12-8(14)4-7(13)5-9(12)15/h2-5H,6H2,1H3,(H,16,17)/b3-2+
InChIKeyGJBLVYNKWYTIKU-NSCUHMNNSA-N
MW322.58 g/mol
LogP3.70
Rot. Bonds4

About [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate (PubChem CID 7699128) has the molecular formula C12H10Cl3NO3 and a molecular weight of 322.58 g/mol. Its IUPAC name is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate
PubChem CID7699128
Molecular FormulaC12H10Cl3NO3
Molecular Weight322.58 g/mol
Exact Mass320.97
IUPAC Name[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate
SMILESC/C=C/C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl
InChIInChI=1S/C12H10Cl3NO3/c1-2-3-11(18)19-6-10(17)16-12-8(14)4-7(13)5-9(12)15/h2-5H,6H2,1H3,(H,16,17)/b3-2+
InChIKeyGJBLVYNKWYTIKU-NSCUHMNNSA-N
XLogP3.70
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.58
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-(3-fluorophenyl)prop-2-enoate
CID 7786132
2-propan-2-yloxy-N-(2,4,6-trichlorophenyl)acetamide
CID 112604411
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16607705
[2-(4-chloro-2-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 7981215
[2-oxo-2-(2,4,5-trichloroanilino)ethyl] (2E,4E)-hexa-2,4-dienoate
CID 7779222
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 4-hydroxybenzoate
CID 2624996
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] 2-methylbenzoate
CID 7718015
[2-(2,5-dimethylanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508343
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] pyridine-4-carboxylate
CID 2347807
[2-[[4-(3,4-dichlorophenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] (E)-but-2-enoate
CID 7981061
[2-(2-fluoro-5-nitroanilino)-2-oxoethyl] (E)-but-2-enoate
CID 2508455
2-(4-aminophenoxy)-N-(2,4,6-trichlorophenyl)acetamide
CID 61027526

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate?
The IUPAC name of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate (CID 7699128) is [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate?
The canonical SMILES for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate is C/C=C/C(=O)OCC(=O)Nc1c(Cl)cc(Cl)cc1Cl.
What is the InChIKey of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate?
The InChIKey is GJBLVYNKWYTIKU-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H10Cl3NO3/c1-2-3-11(18)19-6-10(17)16-12-8(14)4-7(13)5-9(12)15/h2-5H,6H2,1H3,(H,16,17)/b3-2+.
What are the key properties of [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate?
[2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate has a molecular weight of 322.58 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,4,6-trichloroanilino)ethyl] (E)-but-2-enoate is sourced from PubChem (CID 7699128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).