ethyl (E)-3-anilino-2-chlorobut-2-enoate

C12H14ClNO2 — CID 11345456

IUPACethyl (E)-3-anilino-2-chlorobut-2-enoate
SMILESCCOC(=O)/C(Cl)=C(/C)Nc1ccccc1
InChIInChI=1S/C12H14ClNO2/c1-3-16-12(15)11(13)9(2)14-10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3/b11-9+
InChIKeyABEOLFDGIMFXDG-PKNBQFBNSA-N
MW239.70 g/mol
LogP3.13
Rot. Bonds4

About ethyl (E)-3-anilino-2-chlorobut-2-enoate

ethyl (E)-3-anilino-2-chlorobut-2-enoate (PubChem CID 11345456) has the molecular formula C12H14ClNO2 and a molecular weight of 239.70 g/mol. Its IUPAC name is ethyl (E)-3-anilino-2-chlorobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-anilino-2-chlorobut-2-enoate
PubChem CID11345456
Molecular FormulaC12H14ClNO2
Molecular Weight239.70 g/mol
Exact Mass239.07
IUPAC Nameethyl (E)-3-anilino-2-chlorobut-2-enoate
SMILESCCOC(=O)/C(Cl)=C(/C)Nc1ccccc1
InChIInChI=1S/C12H14ClNO2/c1-3-16-12(15)11(13)9(2)14-10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3/b11-9+
InChIKeyABEOLFDGIMFXDG-PKNBQFBNSA-N
XLogP3.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.70
LogP ≤ 53.13
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

ethyl (E)-2-chloro-3-(3-nitroanilino)but-2-enoate
CID 51057146
diethyl oxalate;N-phenylaniline
CID 174415380
ethyl (E)-3-[(5-amino-1-phenyl-1,2,4-triazol-3-yl)amino]-2-chlorobut-2-enoate
CID 91697477
ethyl (E)-3-anilino-2,3-diphenylprop-2-enoate
CID 101468495
ethyl 3,3-dianilino-2-cyanoprop-2-enoate
CID 4184805
ethyl 3-anilino-3-oxopropanoate
CID 3016808
diethyl 2-[1-(3-hydroxyanilino)ethylidene]propanedioate
CID 21235052
ethyl (2Z,4E,8E)-2-(1-anilinoethylidene)-5,9,13-trimethyltetradeca-4,8,12-trienoate
CID 73292064
ethyl 3-hydroxy-2-methyl-3-phenylprop-2-enoate
CID 174429046
ethyl 3-hydroxy-2-[N-(phenylcarbamoyl)carbamimidoyl]but-2-enoate
CID 146674628
ethyl (1S,2S,3R)-2-(hydrazinecarbonyl)-3-(phenylcarbamoyl)cyclopropane-1-carboxylate
CID 11876592
ethyl (Z)-3-(4-chloroanilino)-2-cyanobut-2-enoate
CID 13074372

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-anilino-2-chlorobut-2-enoate?
The IUPAC name of ethyl (E)-3-anilino-2-chlorobut-2-enoate (CID 11345456) is ethyl (E)-3-anilino-2-chlorobut-2-enoate.
What is the SMILES notation for ethyl (E)-3-anilino-2-chlorobut-2-enoate?
The canonical SMILES for ethyl (E)-3-anilino-2-chlorobut-2-enoate is CCOC(=O)/C(Cl)=C(/C)Nc1ccccc1.
What is the InChIKey of ethyl (E)-3-anilino-2-chlorobut-2-enoate?
The InChIKey is ABEOLFDGIMFXDG-PKNBQFBNSA-N. The full InChI is InChI=1S/C12H14ClNO2/c1-3-16-12(15)11(13)9(2)14-10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3/b11-9+.
What are the key properties of ethyl (E)-3-anilino-2-chlorobut-2-enoate?
ethyl (E)-3-anilino-2-chlorobut-2-enoate has a molecular weight of 239.70 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-anilino-2-chlorobut-2-enoate is sourced from PubChem (CID 11345456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).