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

C16H19Cl4NO — CID 70540843

IUPACN-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
SMILESCCCCN(Cc1cc(Cl)c(Cl)cc1Cl)C(=O)C=CC(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
InChIKeyOQXSWHKJTQFISS-UHFFFAOYSA-N
MW383.15 g/mol
LogP5.96
Rot. Bonds7

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

N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide (PubChem CID 70540843) has the molecular formula C16H19Cl4NO and a molecular weight of 383.15 g/mol. Its IUPAC name is N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide.

Molecular Properties

Compound NameN-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
PubChem CID70540843
Molecular FormulaC16H19Cl4NO
Molecular Weight383.15 g/mol
Exact Mass381.02
IUPAC NameN-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide
SMILESCCCCN(Cc1cc(Cl)c(Cl)cc1Cl)C(=O)C=CC(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
InChIKeyOQXSWHKJTQFISS-UHFFFAOYSA-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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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
The IUPAC name of N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide (CID 70540843) is N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide.
What is the SMILES notation for N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
The canonical SMILES for N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide is CCCCN(Cc1cc(Cl)c(Cl)cc1Cl)C(=O)C=CC(C)Cl.
What is the InChIKey of N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
The InChIKey is OQXSWHKJTQFISS-UHFFFAOYSA-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.
What are the key properties of N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide?
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 N-butyl-4-chloro-N-[(2,4,5-trichlorophenyl)methyl]pent-2-enamide is sourced from PubChem (CID 70540843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).