ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate

C12H11Cl2NO3 — CID 6239951

IUPACethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-2-18-11(17)7-6-10(16)15-9-5-3-4-8(13)12(9)14/h3-7H,2H2,1H3,(H,15,16)/b7-6+
InChIKeyMJSBPWWREQKOES-VOTSOKGWSA-N
MW288.13 g/mol
LogP3.05
Rot. Bonds4

About ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate

ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate (PubChem CID 6239951) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
PubChem CID6239951
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC Nameethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cccc(Cl)c1Cl
InChIInChI=1S/C12H11Cl2NO3/c1-2-18-11(17)7-6-10(16)15-9-5-3-4-8(13)12(9)14/h3-7H,2H2,1H3,(H,15,16)/b7-6+
InChIKeyMJSBPWWREQKOES-VOTSOKGWSA-N
XLogP3.05
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 53.05
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 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
CID 21336854
ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
CID 98076020
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
4-(3-chloro-2-methylanilino)-4-oxobut-2-enoate
CID 4622358
ethyl (E)-4-oxo-4-[2-(prop-2-enylcarbamoyl)anilino]but-2-enoate
CID 6233858
(E)-4-(3-chloro-2-methylanilino)-4-oxobut-2-enoic acid
CID 2143440
ethyl 2-(2,3-dichloroanilino)butanoate
CID 64667551
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
ethyl (E)-3-(2-chloro-6-methylphenyl)prop-2-enoate
CID 91755247
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
ethyl 2-[[(E)-3-(2-chlorophenyl)prop-2-enoyl]amino]benzoate
CID 692627

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate (CID 6239951) is ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cccc(Cl)c1Cl.
What is the InChIKey of ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate?
The InChIKey is MJSBPWWREQKOES-VOTSOKGWSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-2-18-11(17)7-6-10(16)15-9-5-3-4-8(13)12(9)14/h3-7H,2H2,1H3,(H,15,16)/b7-6+.
What are the key properties of ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate?
ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate has a molecular weight of 288.13 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 6239951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).