(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide

C16H19Cl4NO — CID 13131891

IUPAC(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
SMILESCCCCN(Cc1cc(Cl)c(Cl)cc1Cl)C(=O)/C=C/C(C)Cl
InChIInChI=1S/C16H19Cl4NO/c1-3-4-7-21(16(22)6-5-11(2)17)10-12-8-14(19)15(20)9-13(12)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3/b6-5+
InChIKeyOQXSWHKJTQFISS-AATRIKPKSA-N
MW383.15 g/mol
LogP5.96
Rot. Bonds7

About (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide

(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide (PubChem CID 13131891) has the molecular formula C16H19Cl4NO and a molecular weight of 383.15 g/mol. Its IUPAC name is (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
PubChem CID13131891
Molecular FormulaC16H19Cl4NO
Molecular Weight383.15 g/mol
Exact Mass381.02
IUPAC Name(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
SMILESCCCCN(Cc1cc(Cl)c(Cl)cc1Cl)C(=O)/C=C/C(C)Cl
InChIInChI=1S/C16H19Cl4NO/c1-3-4-7-21(16(22)6-5-11(2)17)10-12-8-14(19)15(20)9-13(12)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3/b6-5+
InChIKeyOQXSWHKJTQFISS-AATRIKPKSA-N
XLogP5.96
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500383.15
LogP ≤ 55.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

CID 3032542
CID 3032542
CID 2731206
CID 2731206
CID 13101265
CID 13101265
CID 13101243
CID 13101243
CID 13101244
CID 13101244
CID 13101245
CID 13101245
CID 13101246
CID 13101246
CID 13101247
CID 13101247
CID 13101248
CID 13101248
CID 13101249
CID 13101249
CID 13101254
CID 13101254
CID 13101266
CID 13101266

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
The IUPAC name of (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide (CID 13131891) is (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide.
What is the SMILES notation for (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
The canonical SMILES for (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide is CCCCN(Cc1cc(Cl)c(Cl)cc1Cl)C(=O)/C=C/C(C)Cl.
What is the InChIKey of (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
The InChIKey is OQXSWHKJTQFISS-AATRIKPKSA-N. The full InChI is InChI=1S/C16H19Cl4NO/c1-3-4-7-21(16(22)6-5-11(2)17)10-12-8-14(19)15(20)9-13(12)18/h5-6,8-9,11H,3-4,7,10H2,1-2H3/b6-5+.
What are the key properties of (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
(E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide has a molecular weight of 383.15 g/mol, XLogP of 5.96, 7 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide is sourced from PubChem (CID 13131891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).