3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one

C16H17ClN2O — CID 70453690

IUPAC3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)C(=CC(=O)n1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O/c1-16(2,3)14(12-4-6-13(17)7-5-12)10-15(20)19-9-8-18-11-19/h4-11H,1-3H3
InChIKeyMTAVLWFCFXOPOL-UHFFFAOYSA-N
MW288.78 g/mol
LogP4.31
Rot. Bonds2

About 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one

3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one (PubChem CID 70453690) has the molecular formula C16H17ClN2O and a molecular weight of 288.78 g/mol. Its IUPAC name is 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one.

Molecular Properties

Compound Name3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one
PubChem CID70453690
Molecular FormulaC16H17ClN2O
Molecular Weight288.78 g/mol
Exact Mass288.10
IUPAC Name3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one
SMILESCC(C)(C)C(=CC(=O)n1ccnc1)c1ccc(Cl)cc1
InChIInChI=1S/C16H17ClN2O/c1-16(2,3)14(12-4-6-13(17)7-5-12)10-15(20)19-9-8-18-11-19/h4-11H,1-3H3
InChIKeyMTAVLWFCFXOPOL-UHFFFAOYSA-N
XLogP4.31
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.78
LogP ≤ 54.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one?
The IUPAC name of 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one (CID 70453690) is 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one.
What is the SMILES notation for 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one?
The canonical SMILES for 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one is CC(C)(C)C(=CC(=O)n1ccnc1)c1ccc(Cl)cc1.
What is the InChIKey of 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one?
The InChIKey is MTAVLWFCFXOPOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17ClN2O/c1-16(2,3)14(12-4-6-13(17)7-5-12)10-15(20)19-9-8-18-11-19/h4-11H,1-3H3.
What are the key properties of 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one?
3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one has a molecular weight of 288.78 g/mol, XLogP of 4.31, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chlorophenyl)-1-imidazol-1-yl-4,4-dimethylpent-2-en-1-one is sourced from PubChem (CID 70453690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).