ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate

C13H13Cl2NO3 — CID 21336854

IUPACethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1C
InChIInChI=1S/C13H13Cl2NO3/c1-3-19-13(18)5-4-12(17)16-11-7-10(15)9(14)6-8(11)2/h4-7H,3H2,1-2H3,(H,16,17)/b5-4+
InChIKeyNYTNREAHEJLFMT-SNAWJCMRSA-N
MW302.16 g/mol
LogP3.36
Rot. Bonds4

About ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate

ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate (PubChem CID 21336854) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate.

Molecular Properties

Compound Nameethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
PubChem CID21336854
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Nameethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate
SMILESCCOC(=O)/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1C
InChIInChI=1S/C13H13Cl2NO3/c1-3-19-13(18)5-4-12(17)16-11-7-10(15)9(14)6-8(11)2/h4-7H,3H2,1-2H3,(H,16,17)/b5-4+
InChIKeyNYTNREAHEJLFMT-SNAWJCMRSA-N
XLogP3.36
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 53.36
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)-4-(2,3-dichloroanilino)-4-oxobut-2-enoate
CID 6239951
ethyl 4-(2-hydroxyanilino)-4-oxobut-2-enoate
CID 131843692
ethyl 4-[(2,5-dichlorophenyl)carbamothioylamino]-4-oxobut-2-enoate
CID 4928794
ethyl (Z)-4-[4-chloro-2-(cyclopropylmethylcarbamoyl)anilino]-4-oxobut-2-enoate
CID 66921446
ethyl (E)-4-[(2,4-dichlorophenyl)methylamino]-4-oxobut-2-enoate
CID 46762442
diethyl (E)-(1,2,3,4-13C4)but-2-enedioate
CID 11298268
ethyl (E)-4-oxo-4-[2-(propan-2-ylcarbamoyl)anilino]but-2-enoate
CID 6234974
ethyl (Z)-4-[2-(2-chlorobenzoyl)hydrazinyl]-4-oxobut-2-enoate
CID 98076020
4-O-[2-(2-chloro-4-fluoroanilino)-2-oxoethyl] 1-O-ethyl (E)-but-2-enedioate
CID 7851792
ethyl (E)-4-(3-ethoxyanilino)-4-oxobut-2-enoate
CID 17098084
(E)-4-(5-chloro-2-methyl-4-nitroanilino)-4-oxobut-2-enoic acid
CID 104667808
ethyl (E)-3-(2,4,5-trichlorophenoxy)prop-2-enoate
CID 5383982

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate?
The IUPAC name of ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate (CID 21336854) is ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate.
What is the SMILES notation for ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate?
The canonical SMILES for ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate is CCOC(=O)/C=C/C(=O)Nc1cc(Cl)c(Cl)cc1C.
What is the InChIKey of ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate?
The InChIKey is NYTNREAHEJLFMT-SNAWJCMRSA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-3-19-13(18)5-4-12(17)16-11-7-10(15)9(14)6-8(11)2/h4-7H,3H2,1-2H3,(H,16,17)/b5-4+.
What are the key properties of ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate?
ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate has a molecular weight of 302.16 g/mol, XLogP of 3.36, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-4-(4,5-dichloro-2-methylanilino)-4-oxobut-2-enoate is sourced from PubChem (CID 21336854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).