ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate

C13H13Cl3N2O3 — CID 134115560

IUPACethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate
SMILESCCOC(=O)/C(C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1)=C(\C)N
InChIInChI=1S/C13H13Cl3N2O3/c1-3-21-13(20)10(6(2)17)12(19)18-7-4-8(14)11(16)9(15)5-7/h4-5H,3,17H2,1-2H3,(H,18,19)/b10-6+
InChIKeyVMWIMRFACKSUQF-UXBLZVDNSA-N
MW351.62 g/mol
LogP3.38
Rot. Bonds4

About ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate

ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate (PubChem CID 134115560) has the molecular formula C13H13Cl3N2O3 and a molecular weight of 351.62 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate
PubChem CID134115560
Molecular FormulaC13H13Cl3N2O3
Molecular Weight351.62 g/mol
Exact Mass350.00
IUPAC Nameethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate
SMILESCCOC(=O)/C(C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1)=C(\C)N
InChIInChI=1S/C13H13Cl3N2O3/c1-3-21-13(20)10(6(2)17)12(19)18-7-4-8(14)11(16)9(15)5-7/h4-5H,3,17H2,1-2H3,(H,18,19)/b10-6+
InChIKeyVMWIMRFACKSUQF-UXBLZVDNSA-N
XLogP3.38
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.62
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

ethyl 2-(3-chloro-4-methylanilino)-2-oxoacetate
CID 3368368
ethyl 2-(4-chloro-3-methylanilino)-2-oxoacetate
CID 121223568
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-[2-chloro-3-[(2-ethoxy-2-oxoacetyl)amino]-5-methylanilino]-2-oxoacetate
CID 12897321
ethyl (2Z,3E)-3-[[2-(3,4-dichloroanilino)-2-oxoacetyl]hydrazinylidene]-2-hydroxyiminobutanoate
CID 135554220
ethyl 3,4,5-trichlorobenzoate
CID 14692896
diethyl 2-[(2,5-dichloroanilino)-iodomethylidene]propanedioate
CID 88680000
methyl (Z)-3-amino-2-[(3-chloro-2-methylphenyl)carbamoyl]but-2-enoate
CID 134086828
ethyl (E)-3-hydroxy-2-[[4-(trifluoromethyl)phenyl]carbamoyl]but-2-enoate
CID 54698131
ethyl 2-(4-bromo-2,6-dichloroanilino)-2-oxoacetate
CID 60893377
ethyl 2-(2,6-dichloro-4-fluoroanilino)-2-oxoacetate
CID 83078471
diethyl 2-[[2-(3,4-dichloroanilino)-2-oxoethyl]sulfanyl-(methylamino)methylidene]propanedioate
CID 23476441

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate (CID 134115560) is ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate is CCOC(=O)/C(C(=O)Nc1cc(Cl)c(Cl)c(Cl)c1)=C(\C)N.
What is the InChIKey of ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate?
The InChIKey is VMWIMRFACKSUQF-UXBLZVDNSA-N. The full InChI is InChI=1S/C13H13Cl3N2O3/c1-3-21-13(20)10(6(2)17)12(19)18-7-4-8(14)11(16)9(15)5-7/h4-5H,3,17H2,1-2H3,(H,18,19)/b10-6+.
What are the key properties of ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate?
ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate has a molecular weight of 351.62 g/mol, XLogP of 3.38, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-[(3,4,5-trichlorophenyl)carbamoyl]but-2-enoate is sourced from PubChem (CID 134115560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).