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

C15H17ClN2O — CID 57000012

IUPAC1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C15H17ClN2O/c1-15(2,3)14(19)13(18-9-8-17-10-18)11-4-6-12(16)7-5-11/h4-10,13H,1-3H3
InChIKeySRMXLQVGZDGKFM-UHFFFAOYSA-N
MW276.77 g/mol
LogP3.74
Rot. Bonds3

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

1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one (PubChem CID 57000012) has the molecular formula C15H17ClN2O and a molecular weight of 276.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one.

Molecular Properties

Compound Name1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
PubChem CID57000012
Molecular FormulaC15H17ClN2O
Molecular Weight276.77 g/mol
Exact Mass276.10
IUPAC Name1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one
SMILESCC(C)(C)C(=O)C(c1ccc(Cl)cc1)n1ccnc1
InChIInChI=1S/C15H17ClN2O/c1-15(2,3)14(19)13(18-9-8-17-10-18)11-4-6-12(16)7-5-11/h4-10,13H,1-3H3
InChIKeySRMXLQVGZDGKFM-UHFFFAOYSA-N
XLogP3.74
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.77
LogP ≤ 53.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

N-butyl-N-tert-butyl-2-(4-chlorophenyl)-2-imidazol-1-ylacetamide
CID 20564380
2-tert-butylsulfanyl-1-(4-chlorophenyl)-2-imidazol-1-ylethanol
CID 46230739
propan-2-yl [2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl]sulfanylformate
CID 88823445
5-(4-chlorophenyl)-4-imidazol-1-yl-2,2-dimethyl-3-oxopentanenitrile
CID 13390740
1-(4-chlorophenoxy)-1-imidazol-1-yl-4,4-dimethylpentan-2-one
CID 122173815
ethyl 4-(4-chlorophenoxy)-2-ethyl-4-imidazol-1-yl-2-methyl-3-oxobutanoate
CID 54262414
S-[2-chloro-1-(4-chlorophenyl)-2-imidazol-1-ylethyl] 2-sulfanylpropanethioate
CID 88824708
4-(4-chlorophenyl)-3-imidazol-1-ylbutan-2-one;hydrochloride
CID 67157646
3,5-bis(4-chlorophenyl)-3-hydroxy-2-imidazol-1-yl-6,6-dimethylhept-4-enoic acid
CID 57250987
[4-(4-chlorophenoxy)-4-imidazol-1-yl-2,2-dimethyl-3-oxobutyl] 2-methylprop-2-enoate
CID 23350041
1-[(4-chlorophenyl)-(4-chlorophenyl)sulfanylmethyl]imidazole
CID 70611026
4-(4-chlorophenoxy)-2,2-diethyl-4-imidazol-1-yl-3-oxobutanoic acid
CID 20538649

Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The IUPAC name of 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one (CID 57000012) is 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one.
What is the SMILES notation for 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The canonical SMILES for 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one is CC(C)(C)C(=O)C(c1ccc(Cl)cc1)n1ccnc1.
What is the InChIKey of 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
The InChIKey is SRMXLQVGZDGKFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClN2O/c1-15(2,3)14(19)13(18-9-8-17-10-18)11-4-6-12(16)7-5-11/h4-10,13H,1-3H3.
What are the key properties of 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one?
1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one has a molecular weight of 276.77 g/mol, XLogP of 3.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-1-imidazol-1-yl-3,3-dimethylbutan-2-one is sourced from PubChem (CID 57000012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).