(E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide

C13H13Cl2NO2 — CID 155526936

IUPAC(E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide
SMILESCCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-3-16(2)13(18)7-6-12(17)10-5-4-9(14)8-11(10)15/h4-8H,3H2,1-2H3/b7-6+
InChIKeyUQJWEGOHXONSGB-VOTSOKGWSA-N
MW286.16 g/mol
LogP3.21
Rot. Bonds4

About (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide

(E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide (PubChem CID 155526936) has the molecular formula C13H13Cl2NO2 and a molecular weight of 286.16 g/mol. Its IUPAC name is (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide.

Molecular Properties

Compound Name(E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide
PubChem CID155526936
Molecular FormulaC13H13Cl2NO2
Molecular Weight286.16 g/mol
Exact Mass285.03
IUPAC Name(E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide
SMILESCCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C13H13Cl2NO2/c1-3-16(2)13(18)7-6-12(17)10-5-4-9(14)8-11(10)15/h4-8H,3H2,1-2H3/b7-6+
InChIKeyUQJWEGOHXONSGB-VOTSOKGWSA-N
XLogP3.21
TPSA37.38 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.16
LogP ≤ 53.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide?
The IUPAC name of (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide (CID 155526936) is (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide.
What is the SMILES notation for (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide?
The canonical SMILES for (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide is CCN(C)C(=O)/C=C/C(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide?
The InChIKey is UQJWEGOHXONSGB-VOTSOKGWSA-N. The full InChI is InChI=1S/C13H13Cl2NO2/c1-3-16(2)13(18)7-6-12(17)10-5-4-9(14)8-11(10)15/h4-8H,3H2,1-2H3/b7-6+.
What are the key properties of (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide?
(E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide has a molecular weight of 286.16 g/mol, XLogP of 3.21, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-4-(2,4-dichlorophenyl)-N-ethyl-N-methyl-4-oxobut-2-enamide is sourced from PubChem (CID 155526936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).