5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one

C17H13ClN2O — CID 4060854

IUPAC5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(=Cc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O/c1-12-19-16(10-13-6-3-2-4-7-13)17(21)20(12)15-9-5-8-14(18)11-15/h2-11H,1H3
InChIKeyMMYONWCSVWRLRW-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.15
Rot. Bonds2

About 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one

5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one (PubChem CID 4060854) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one.

Molecular Properties

Compound Name5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one
PubChem CID4060854
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one
SMILESCC1=NC(=Cc2ccccc2)C(=O)N1c1cccc(Cl)c1
InChIInChI=1S/C17H13ClN2O/c1-12-19-16(10-13-6-3-2-4-7-13)17(21)20(12)15-9-5-8-14(18)11-15/h2-11H,1H3
InChIKeyMMYONWCSVWRLRW-UHFFFAOYSA-N
XLogP4.15
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.15
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(5E)-5-[(3-chlorophenyl)methylidene]-3-(2,6-dimethylphenyl)-2-phenylimidazol-4-one
CID 26476887
(5Z)-3-(4-chlorophenyl)-5-[(4-chlorophenyl)methylidene]-2-phenylimidazol-4-one
CID 6014630
(5Z)-5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 6447509
5-benzylidene-2-methyl-3-(5-methyl-1,3,4-thiadiazol-2-yl)imidazol-4-one
CID 3059590
ethyl 4-[(4Z)-4-[(4-chlorophenyl)methylidene]-2-methyl-5-oxoimidazol-1-yl]benzoate
CID 5298471
(5Z)-5-benzylidene-2-[(E)-2-phenylethenyl]-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 177431241
4-[(3-chlorophenyl)methylidene]-5-methyl-2-phenylpyrazol-3-one
CID 132892700
5-[(4-chlorophenyl)methylidene]-3-methyl-2-phenylimidazol-4-one
CID 71951452
N-[4-[(4E)-4-[(3-chlorophenyl)methylidene]-5-oxo-2-phenylimidazol-1-yl]phenyl]-N-methylacetamide
CID 26476959
5-[(4-methoxyphenyl)methylidene]-3-(3-methylphenyl)-2-phenylimidazol-4-one
CID 1275115
(5E)-5-[(4-chlorophenyl)methylidene]-3-(5-methyl-1,3,4-thiadiazol-2-yl)-2-phenylimidazol-4-one
CID 11188186
(5Z)-5-benzylidene-2-phenyl-3-[3-(trifluoromethyl)phenyl]imidazol-4-one
CID 46496778

Frequently Asked Questions

What is the IUPAC name of 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one?
The IUPAC name of 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one (CID 4060854) is 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one.
What is the SMILES notation for 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one?
The canonical SMILES for 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one is CC1=NC(=Cc2ccccc2)C(=O)N1c1cccc(Cl)c1.
What is the InChIKey of 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one?
The InChIKey is MMYONWCSVWRLRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-12-19-16(10-13-6-3-2-4-7-13)17(21)20(12)15-9-5-8-14(18)11-15/h2-11H,1H3.
What are the key properties of 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one?
5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one has a molecular weight of 296.76 g/mol, XLogP of 4.15, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-benzylidene-3-(3-chlorophenyl)-2-methylimidazol-4-one is sourced from PubChem (CID 4060854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).