Ethyl 3-(4-chloroanilino)but-2-enoate

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Basic information

CAS: 41014-75-9
Standard SMILES: CCOC(=O)C=C(C)Nc1ccc(Cl)cc1
InChIKey: XZLWEBJIBFUTCP-UHFFFAOYSA-N
Molecular formula: C12H14ClNO2
Average molar mass: 239.7 g/mol
Monoisotopic mass: 239.0713064

Overview

See also: Ethyl 3-(4-chloroanilino)crotonate (annotation moved to).

Names & identifiers

Preferred name: Ethyl 3-(4-chloroanilino)but-2-enoate
IUPAC: ethyl 3-(4-chloroanilino)but-2-enoate

Names & synonyms

ethyl 3-(4-chloroanilino)but-2-enoate66558-25-6DTXSID50275408RefChem:343183DTXCID50226854ethyl (E)-3-(4-chloroanilino)-2-butenoate41014-75-9ChemDiv3_001386SCHEMBL6825169XZLWEBJIBFUTCP-UHFFFAOYSA-NAKOS024332439DB-049699

Show more names

Ethyl 3-(4-Chlorophenylamino)but-2-enoateST50545784

Database identifiers

CAS: 41014-75-9、66558-25-6
PubChem CID: 38739
DTXSID: DTXSID50275408

Properties

Computed structural properties

XLogP: 3.8
Topological polar surface area: 38.3 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 3
Rotatable bonds: 5
Heavy atoms: 16
Formal charge: 0
Complexity: 258

Related reactions

3 records

New reaction record

HRID 1120094As productTraining data from https://doi.org/10.1039/C8SC04228D (7/10)

HRID 2187665As productuspto-grants-2002_06

HRID 2187666As reactantuspto-grants-2002_06

Compound notes

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