(4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one

C13H13ClN2O — CID 135934939

IUPAC(4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one
SMILESCCCC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C13H13ClN2O/c1-2-3-12-15-11(13(17)16-12)8-9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3,(H,15,16,17)/b11-8-
InChIKeyHGGURLGSDMVXGJ-FLIBITNWSA-N
MW248.71 g/mol
LogP3.01
Rot. Bonds3

About (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one

(4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one (PubChem CID 135934939) has the molecular formula C13H13ClN2O and a molecular weight of 248.71 g/mol. Its IUPAC name is (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one.

Molecular Properties

Compound Name(4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one
PubChem CID135934939
Molecular FormulaC13H13ClN2O
Molecular Weight248.71 g/mol
Exact Mass248.07
IUPAC Name(4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one
SMILESCCCC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1
InChIInChI=1S/C13H13ClN2O/c1-2-3-12-15-11(13(17)16-12)8-9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3,(H,15,16,17)/b11-8-
InChIKeyHGGURLGSDMVXGJ-FLIBITNWSA-N
XLogP3.01
TPSA41.46 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.71
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-(4-Chlorophenyl)-6-methyl-4-pyrimidinol
CID 135473093
(2Z)-2-[(4-chlorophenyl)methylidene]imidazo[1,2-a]pyridin-3-one
CID 101896504
(2Z)-2-[(4-chlorophenyl)methylidene]-6-methylimidazo[1,2-a]pyridin-3-one
CID 101896506
2-[2-(4-chlorophenyl)ethyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 172437684
5-Amino-2-(4-chlorobenzyl)-6-hydroxypyrimidine
CID 20276641
(4Z)-4-benzylidene-2-methyl-1H-imidazol-5-one
CID 135463531
4-(4-chlorophenyl)-2-(4,4,4-trifluorobutyl)-1H-pyrimidin-6-one
CID 137208688
4-(4-chlorophenyl)-2-(4-fluorobutyl)-1H-pyrimidin-6-one
CID 137220533
2-[(4-chlorophenyl)methyl]-4-(trifluoromethyl)-1H-pyrimidin-6-one
CID 139630435
4-[(4-chlorophenyl)-difluoromethyl]-2-methyl-1H-pyrimidin-6-one
CID 175606783
(5Z)-5-(3-Chlorobenzylidene)-2-phenyl-3,5-dihydro-4H-imidazol-4-one
CID 135479737
(5Z)-5-(4-chlorobenzylidene)-2-phenyl-3,5-dihydro-4H-imidazol-4-one
CID 135537906

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one?
The IUPAC name of (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one (CID 135934939) is (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one.
What is the SMILES notation for (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one?
The canonical SMILES for (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one is CCCC1=N/C(=C\c2ccc(Cl)cc2)C(=O)N1.
What is the InChIKey of (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one?
The InChIKey is HGGURLGSDMVXGJ-FLIBITNWSA-N. The full InChI is InChI=1S/C13H13ClN2O/c1-2-3-12-15-11(13(17)16-12)8-9-4-6-10(14)7-5-9/h4-8H,2-3H2,1H3,(H,15,16,17)/b11-8-.
What are the key properties of (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one?
(4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one has a molecular weight of 248.71 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(4-chlorophenyl)methylidene]-2-propyl-1H-imidazol-5-one is sourced from PubChem (CID 135934939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).