2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone

C18H15ClN2O3 — CID 161085274

IUPAC2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)cn1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H15ClN2O3/c19-14-3-1-2-12(6-14)9-21-10-15(20-11-21)8-17(23)13-4-5-16(22)18(24)7-13/h1-7,10-11,22,24H,8-9H2
InChIKeyTWLRBAAYBKIDHH-UHFFFAOYSA-N
MW342.78 g/mol
LogP3.42
Rot. Bonds5

About 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone

2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone (PubChem CID 161085274) has the molecular formula C18H15ClN2O3 and a molecular weight of 342.78 g/mol. Its IUPAC name is 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone.

Molecular Properties

Compound Name2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone
PubChem CID161085274
Molecular FormulaC18H15ClN2O3
Molecular Weight342.78 g/mol
Exact Mass342.08
IUPAC Name2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone
SMILESO=C(Cc1cn(Cc2cccc(Cl)c2)cn1)c1ccc(O)c(O)c1
InChIInChI=1S/C18H15ClN2O3/c19-14-3-1-2-12(6-14)9-21-10-15(20-11-21)8-17(23)13-4-5-16(22)18(24)7-13/h1-7,10-11,22,24H,8-9H2
InChIKeyTWLRBAAYBKIDHH-UHFFFAOYSA-N
XLogP3.42
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.78
LogP ≤ 53.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}

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Related Compounds

2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(1H-inden-5-yl)ethanone
CID 158486582
2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-quinolin-3-ylethanone
CID 160953844
2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(6-methoxy-2-pyridinyl)ethanone
CID 160953842
1-(3,4-dimethoxyphenyl)-2-[1-[(3-pyrrol-1-ylphenyl)methyl]imidazol-4-yl]ethanone
CID 161085278
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]acetamide
CID 159939674
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]pyridine-4-carboxamide
CID 130384069
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-4-methylsulfonylbenzamide
CID 130384064
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1H-pyrrole-3-carboxamide
CID 130384067
N-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-5-(fluoromethyl)-6-(hydroxymethyl)pyridine-3-carboxamide
CID 142742815
1-(3-chloro-4-methylphenyl)-2-(3-chlorophenyl)ethanone
CID 63528907
4-[1-[(3-chlorophenyl)methyl]pyrrol-3-yl]-2,4-dioxobutanoic acid
CID 18363447
4-benzyl-1-[(4-chlorophenyl)methyl]imidazole
CID 19352208

Frequently Asked Questions

What is the IUPAC name of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone?
The IUPAC name of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone (CID 161085274) is 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone.
What is the SMILES notation for 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone?
The canonical SMILES for 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone is O=C(Cc1cn(Cc2cccc(Cl)c2)cn1)c1ccc(O)c(O)c1.
What is the InChIKey of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone?
The InChIKey is TWLRBAAYBKIDHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15ClN2O3/c19-14-3-1-2-12(6-14)9-21-10-15(20-11-21)8-17(23)13-4-5-16(22)18(24)7-13/h1-7,10-11,22,24H,8-9H2.
What are the key properties of 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone?
2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone has a molecular weight of 342.78 g/mol, XLogP of 3.42, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[(3-chlorophenyl)methyl]imidazol-4-yl]-1-(3,4-dihydroxyphenyl)ethanone is sourced from PubChem (CID 161085274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).