N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide

C13H14Cl3NO2 — CID 115627905

IUPACN-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESC/C=C/CCNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO2/c1-2-3-4-5-17-13(18)8-19-12-7-10(15)9(14)6-11(12)16/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)/b3-2+
InChIKeyRHRNXXBPPVGGGW-NSCUHMNNSA-N
MW322.62 g/mol
LogP4.11
Rot. Bonds6

About N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide

N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide (PubChem CID 115627905) has the molecular formula C13H14Cl3NO2 and a molecular weight of 322.62 g/mol. Its IUPAC name is N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide.

Molecular Properties

Compound NameN-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
PubChem CID115627905
Molecular FormulaC13H14Cl3NO2
Molecular Weight322.62 g/mol
Exact Mass321.01
IUPAC NameN-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide
SMILESC/C=C/CCNC(=O)COc1cc(Cl)c(Cl)cc1Cl
InChIInChI=1S/C13H14Cl3NO2/c1-2-3-4-5-17-13(18)8-19-12-7-10(15)9(14)6-11(12)16/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)/b3-2+
InChIKeyRHRNXXBPPVGGGW-NSCUHMNNSA-N
XLogP4.11
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.62
LogP ≤ 54.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-(2-acetamidoethyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 2454817
2-(4-chloro-2-methylphenoxy)-N-[(E)-pent-3-enyl]acetamide
CID 113236436
2-(2-methoxy-4-methylphenoxy)-N-[(E)-pent-3-enyl]acetamide
CID 115628343
2-(3,5-dimethylphenoxy)-N-[(E)-pent-3-enyl]acetamide
CID 115628333
N-[(2S)-2-hydroxypropyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 83030457
N-[2-(2-methoxyphenoxy)ethyl]-2-(2,4,5-trichlorophenoxy)acetamide
CID 27894835
N-(4-hydroxy-2,2-dimethylbutyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 103772604
(2S)-2-hydroxy-3-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]propanoic acid
CID 107833784
N-(2,3-dihydroxypropyl)-2-(2,4,5-trichlorophenoxy)acetamide
CID 66176024
3-[2-[[2-(2,4,5-trichlorophenoxy)acetyl]amino]ethyldisulfanyl]propanoic acid;2,2,2-trifluoroacetic acid
CID 166422793
N-[3-(4-methylpiperazin-1-yl)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrate;dihydrochloride
CID 23623040
N-[(2R)-2-(ethylamino)propyl]-2-(2,4,5-trichlorophenoxy)acetamide;hydrochloride
CID 120653226

Frequently Asked Questions

What is the IUPAC name of N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The IUPAC name of N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide (CID 115627905) is N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide.
What is the SMILES notation for N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The canonical SMILES for N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide is C/C=C/CCNC(=O)COc1cc(Cl)c(Cl)cc1Cl.
What is the InChIKey of N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide?
The InChIKey is RHRNXXBPPVGGGW-NSCUHMNNSA-N. The full InChI is InChI=1S/C13H14Cl3NO2/c1-2-3-4-5-17-13(18)8-19-12-7-10(15)9(14)6-11(12)16/h2-3,6-7H,4-5,8H2,1H3,(H,17,18)/b3-2+.
What are the key properties of N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide?
N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide has a molecular weight of 322.62 g/mol, XLogP of 4.11, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-pent-3-enyl]-2-(2,4,5-trichlorophenoxy)acetamide is sourced from PubChem (CID 115627905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).