1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride

C13H14ClIN2O — CID 25143487

IUPAC1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccc(I)cc1)Cn1ccnc1
InChIInChI=1S/C13H13IN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10H,3,6,9H2;1H
InChIKeyWQTALIXHFQZEQN-UHFFFAOYSA-N
MW376.63 g/mol
LogP3.11
Rot. Bonds5

About 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride

1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride (PubChem CID 25143487) has the molecular formula C13H14ClIN2O and a molecular weight of 376.63 g/mol. Its IUPAC name is 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride.

Molecular Properties

Compound Name1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride
PubChem CID25143487
Molecular FormulaC13H14ClIN2O
Molecular Weight376.63 g/mol
Exact Mass375.98
IUPAC Name1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride
SMILESCl.O=C(CCc1ccc(I)cc1)Cn1ccnc1
InChIInChI=1S/C13H13IN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10H,3,6,9H2;1H
InChIKeyWQTALIXHFQZEQN-UHFFFAOYSA-N
XLogP3.11
TPSA34.89 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.63
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-(1H-Imidazol-1-yl)-1-(4-(2-phenylethyl)phenyl)ethanone
CID 52758
1-(4-Chlorophenyl)-2-(1H-imidazol-1-yl)ethanone
CID 32251
2-(1H-Imidazol-1-yl)-1-phenylethanone
CID 32235
1-(1,1'-Biphenyl)-4-yl-2-(1H-imidazol-1-yl)ethanone
CID 51709
Ethanone, 1-(4-cyclohexylphenyl)-2-(1H-imidazol-1-yl)-
CID 3057014
1-(1h-Imidazol-1-Yl)-4,4-Diphenylbutan-2-One
CID 58580486
1-Phenethylimidazole
CID 10219621
1-(3-Phenylpropyl)-1H-imidazole
CID 9989980
1-Azolyl-4-phenyl-2-butanone, 6a
CID 12816466
1-Imidazol-1-yl-4-phenylbutan-2-one;hydrochloride
CID 20518654
1,3-Bis-(2-oxo-2-phenyl-ethyl)-3H-imidazol-1-ium
CID 10385378
1-(4-phenylbutyl)-1H-imidazole
CID 21990225

Frequently Asked Questions

What is the IUPAC name of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride?
The IUPAC name of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride (CID 25143487) is 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride.
What is the SMILES notation for 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride?
The canonical SMILES for 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride is Cl.O=C(CCc1ccc(I)cc1)Cn1ccnc1.
What is the InChIKey of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride?
The InChIKey is WQTALIXHFQZEQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13IN2O.ClH/c14-12-4-1-11(2-5-12)3-6-13(17)9-16-8-7-15-10-16;/h1-2,4-5,7-8,10H,3,6,9H2;1H.
What are the key properties of 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride?
1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride has a molecular weight of 376.63 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-imidazol-1-yl-4-(4-iodophenyl)butan-2-one;hydrochloride is sourced from PubChem (CID 25143487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).