[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

C20H23ClN2O4 — CID 5284366

IUPAC[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDBAKFASWICGISY-BTJKTKAUSA-N
MW390.87 g/mol
LogP0.78
Rot. Bonds7

About [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate

[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (PubChem CID 5284366) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.

Molecular Properties

Compound Name[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
PubChem CID5284366
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC Name[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate
SMILESC[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])/C=C\C(=O)O
InChIInChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-
InChIKeyDBAKFASWICGISY-BTJKTKAUSA-N
XLogP0.78
TPSA94.76 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 50.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The IUPAC name of [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate (CID 5284366) is [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate.
What is the SMILES notation for [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The canonical SMILES for [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is C[NH+](C)CCC(c1ccc(Cl)cc1)c1ccccn1.O=C([O-])/C=C\C(=O)O.
What is the InChIKey of [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
The InChIKey is DBAKFASWICGISY-BTJKTKAUSA-N. The full InChI is InChI=1S/C16H19ClN2.C4H4O4/c1-19(2)12-10-15(16-5-3-4-11-18-16)13-6-8-14(17)9-7-13;5-3(6)1-2-4(7)8/h3-9,11,15H,10,12H2,1-2H3;1-2H,(H,5,6)(H,7,8)/b;2-1-.
What are the key properties of [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate?
[3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate has a molecular weight of 390.87 g/mol, XLogP of 0.78, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-chlorophenyl)-3-pyridin-2-ylpropyl]-dimethylazanium;(Z)-4-hydroxy-4-oxobut-2-enoate is sourced from PubChem (CID 5284366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).