[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium

C15H21ClNO+ — CID 6138689

IUPAC[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
SMILESCC[N+](/C=C/C(=O)c1ccc(Cl)cc1)(CC)CC
InChIInChI=1S/C15H21ClNO/c1-4-17(5-2,6-3)12-11-15(18)13-7-9-14(16)10-8-13/h7-12H,4-6H2,1-3H3/q+1/b12-11+
InChIKeyLLDHMIXGMLVQTI-VAWYXSNFSA-N
MW266.79 g/mol
LogP3.91
Rot. Bonds6

About [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium

[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium (PubChem CID 6138689) has the molecular formula C15H21ClNO+ and a molecular weight of 266.79 g/mol. Its IUPAC name is [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium.

Molecular Properties

Compound Name[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
PubChem CID6138689
Molecular FormulaC15H21ClNO+
Molecular Weight266.79 g/mol
Exact Mass266.13
IUPAC Name[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium
SMILESCC[N+](/C=C/C(=O)c1ccc(Cl)cc1)(CC)CC
InChIInChI=1S/C15H21ClNO/c1-4-17(5-2,6-3)12-11-15(18)13-7-9-14(16)10-8-13/h7-12H,4-6H2,1-3H3/q+1/b12-11+
InChIKeyLLDHMIXGMLVQTI-VAWYXSNFSA-N
XLogP3.91
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.79
LogP ≤ 53.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

triethyl-[(E)-3-(4-methylphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 15193812
triethyl-[3-(4-methoxyphenyl)-3-oxoprop-1-enyl]azanium chloride
CID 72737997
1-(4-chlorophenyl)-3-methylsulfanylprop-2-en-1-one
CID 71412264
[3-(4-methylphenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2775391
(Z)-6-(4-chlorophenyl)-6-oxohex-4-enal
CID 11644250
[3-(4-fluorophenyl)-3-oxoprop-1-enyl]-tripropylazanium
CID 2780526
(E)-1-(4-chlorophenyl)-4-methylpent-2-en-1-one
CID 12881546
(E)-4-(4-chlorophenyl)-N,N-dimethyl-4-oxobut-2-enamide
CID 13067056
(E)-1-(4-chlorophenyl)-4-(4-methoxyphenyl)but-2-ene-1,4-dione
CID 102100444
(E)-3-(4-chlorophenyl)sulfanyl-1-(4-iodophenyl)prop-2-en-1-one
CID 5379747
(E)-1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 5378306
1-(4-chlorophenyl)-3-(4-methylphenyl)sulfanylprop-2-en-1-one
CID 625657

Frequently Asked Questions

What is the IUPAC name of [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium?
The IUPAC name of [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium (CID 6138689) is [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium.
What is the SMILES notation for [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium?
The canonical SMILES for [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium is CC[N+](/C=C/C(=O)c1ccc(Cl)cc1)(CC)CC.
What is the InChIKey of [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium?
The InChIKey is LLDHMIXGMLVQTI-VAWYXSNFSA-N. The full InChI is InChI=1S/C15H21ClNO/c1-4-17(5-2,6-3)12-11-15(18)13-7-9-14(16)10-8-13/h7-12H,4-6H2,1-3H3/q+1/b12-11+.
What are the key properties of [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium?
[(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium has a molecular weight of 266.79 g/mol, XLogP of 3.91, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-(4-chlorophenyl)-3-oxoprop-1-enyl]-triethylazanium is sourced from PubChem (CID 6138689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).