1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

C20H18ClN2O3+ — CID 87987175

IUPAC1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccn(CC(=O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C20H18ClN2O3/c1-26-18-7-3-5-16(11-18)20(25)13-23-9-8-22(14-23)12-19(24)15-4-2-6-17(21)10-15/h2-11,14H,12-13H2,1H3/q+1
InChIKeyHAZNXFYVNKVWDA-UHFFFAOYSA-N
MW369.83 g/mol
LogP3.20
Rot. Bonds7

About 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone

1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (PubChem CID 87987175) has the molecular formula C20H18ClN2O3+ and a molecular weight of 369.83 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.

Molecular Properties

Compound Name1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
PubChem CID87987175
Molecular FormulaC20H18ClN2O3+
Molecular Weight369.83 g/mol
Exact Mass369.10
IUPAC Name1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
SMILESCOc1cccc(C(=O)C[n+]2ccn(CC(=O)c3cccc(Cl)c3)c2)c1
InChIInChI=1S/C20H18ClN2O3/c1-26-18-7-3-5-16(11-18)20(25)13-23-9-8-22(14-23)12-19(24)15-4-2-6-17(21)10-15/h2-11,14H,12-13H2,1H3/q+1
InChIKeyHAZNXFYVNKVWDA-UHFFFAOYSA-N
XLogP3.20
TPSA52.18 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.83
LogP ≤ 53.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone chloride
CID 19432277
2-(3-phenacylimidazol-3-ium-1-yl)-1-phenylethanone bromide
CID 10385378
2-[4-(3-chlorophenyl)pyrimidin-1-ium-1-yl]-1-(3-methoxyphenyl)ethanone
CID 4207979
2-(4-acetylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone
CID 5043877
2-(3-chlorophenyl)sulfanyl-1-(3-methoxyphenyl)ethanone
CID 55101851
1-(4-methylphenyl)-2-[3-[2-(4-methylphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone
CID 10409474
2-(4-benzylpyridin-1-ium-1-yl)-1-(3-methoxyphenyl)ethanone bromide
CID 44723893
2-(4-chloropyrazol-1-yl)-1-(3-methoxyphenyl)ethanone
CID 54909682
2-[2-(3-methoxyphenyl)-2-oxoethyl]pyridazin-3-one
CID 62849259
(3-chlorophenyl)methyl 3-methoxybenzoate
CID 91715053
2-hydroxy-1-(3-methoxyphenyl)ethanone
CID 23505111
1-(3-methoxyphenyl)-2-pyridin-1-ium-1-ylethanone;tetrakis(2,3,4,5,6-pentafluorophenyl)boranuide
CID 139731716

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The IUPAC name of 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone (CID 87987175) is 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone.
What is the SMILES notation for 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The canonical SMILES for 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is COc1cccc(C(=O)C[n+]2ccn(CC(=O)c3cccc(Cl)c3)c2)c1.
What is the InChIKey of 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
The InChIKey is HAZNXFYVNKVWDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClN2O3/c1-26-18-7-3-5-16(11-18)20(25)13-23-9-8-22(14-23)12-19(24)15-4-2-6-17(21)10-15/h2-11,14H,12-13H2,1H3/q+1.
What are the key properties of 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone?
1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone has a molecular weight of 369.83 g/mol, XLogP of 3.20, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)-2-[3-[2-(3-methoxyphenyl)-2-oxoethyl]imidazol-3-ium-1-yl]ethanone is sourced from PubChem (CID 87987175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).