(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride

C20H24ClNO2 — CID 110175418

IUPAC(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
SMILESCC([NH2+]CCC(=O)/C=C/c1ccccc1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H23NO2.ClH/c1-16(20(23)18-10-6-3-7-11-18)21-15-14-19(22)13-12-17-8-4-2-5-9-17;/h2-13,16,20-21,23H,14-15H2,1H3;1H/b13-12+;
InChIKeyLVSGEGYOAGQKIZ-UEIGIMKUSA-N
MW345.87 g/mol
LogP-0.65
Rot. Bonds8

About (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride

(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride (PubChem CID 110175418) has the molecular formula C20H24ClNO2 and a molecular weight of 345.87 g/mol. Its IUPAC name is (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride.

Molecular Properties

Compound Name(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
PubChem CID110175418
Molecular FormulaC20H24ClNO2
Molecular Weight345.87 g/mol
Exact Mass345.15
IUPAC Name(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride
SMILESCC([NH2+]CCC(=O)/C=C/c1ccccc1)C(O)c1ccccc1.[Cl-]
InChIInChI=1S/C20H23NO2.ClH/c1-16(20(23)18-10-6-3-7-11-18)21-15-14-19(22)13-12-17-8-4-2-5-9-17;/h2-13,16,20-21,23H,14-15H2,1H3;1H/b13-12+;
InChIKeyLVSGEGYOAGQKIZ-UEIGIMKUSA-N
XLogP-0.65
TPSA53.91 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.87
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-(4-bromophenyl)-3-oxopropyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175523
2-fluoroethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110174078
(1-hydroxy-1-phenylpropan-2-yl)-[3-(2-methoxy-5-methylphenyl)-3-oxopropyl]azanium chloride
CID 110177664
2-cyanoethyl-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110178076
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(3,4,5-trimethoxyphenyl)propyl]azanium chloride
CID 110174232
[(E)-3-hydroxy-5-(3-nitrophenyl)pent-4-enyl]-(1-hydroxy-1-phenylpropan-2-yl)azanium chloride
CID 110175872
(Z)-5-methyl-1-phenylhex-1-en-3-one
CID 92529574
(1-hydroxy-1-phenylpropan-2-yl)-[3-oxo-3-(4,5,5-trimethyl-2-oxofuran-3-yl)propyl]azanium chloride
CID 110177366
(3-cyclohexyl-3-oxopropyl)-(1-hydroxy-1-phenylpropan-2-yl)azanium;2-hydroxypropanoate
CID 110186095
trimethyl-(4-oxo-6-phenylhex-5-enyl)azanium chloride
CID 169084035
(E)-5-oxo-7-phenylhept-6-enoic acid
CID 15101995
5-oxo-7-phenylhept-6-enoic acid
CID 72745047

Frequently Asked Questions

What is the IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride?
The IUPAC name of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride (CID 110175418) is (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride.
What is the SMILES notation for (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride?
The canonical SMILES for (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride is CC([NH2+]CCC(=O)/C=C/c1ccccc1)C(O)c1ccccc1.[Cl-].
What is the InChIKey of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride?
The InChIKey is LVSGEGYOAGQKIZ-UEIGIMKUSA-N. The full InChI is InChI=1S/C20H23NO2.ClH/c1-16(20(23)18-10-6-3-7-11-18)21-15-14-19(22)13-12-17-8-4-2-5-9-17;/h2-13,16,20-21,23H,14-15H2,1H3;1H/b13-12+;.
What are the key properties of (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride?
(1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride has a molecular weight of 345.87 g/mol, XLogP of -0.65, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1-hydroxy-1-phenylpropan-2-yl)-[(E)-3-oxo-5-phenylpent-4-enyl]azanium chloride is sourced from PubChem (CID 110175418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).