5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid

C25H25N2O3+ — CID 50942276

IUPAC5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)C[N+](C)=C(c3ccc(C)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c1-18-9-11-19(12-10-18)23-26(2)17-25(24(28)29,20-13-15-22(30-3)16-14-20)27(23)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3/p+1
InChIKeyVDFGNJGBKRHDSH-UHFFFAOYSA-O
MW401.49 g/mol
LogP3.89
Rot. Bonds5

About 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid

5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid (PubChem CID 50942276) has the molecular formula C25H25N2O3+ and a molecular weight of 401.49 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid
PubChem CID50942276
Molecular FormulaC25H25N2O3+
Molecular Weight401.49 g/mol
Exact Mass401.19
IUPAC Name5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid
SMILESCOc1ccc(C2(C(=O)O)C[N+](C)=C(c3ccc(C)cc3)N2c2ccccc2)cc1
InChIInChI=1S/C25H24N2O3/c1-18-9-11-19(12-10-18)23-26(2)17-25(24(28)29,20-13-15-22(30-3)16-14-20)27(23)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3/p+1
InChIKeyVDFGNJGBKRHDSH-UHFFFAOYSA-O
XLogP3.89
TPSA52.78 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.49
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

rac-ethyl (4R,5R)-5-(4-aminophenyl)-1-benzyl-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762341
ethyl (4R,5R)-3-benzyl-4-[4-(diaminomethylideneamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762344
rel-Ethyl (4R,5R)-1-benzyl-5-(4-(benzylamino)phenyl)-2-(4-methoxyphenyl)-4-phenyl-4,5-dihydro-1H-imidazole-4-carboxylate
CID 71762768
ethyl (4R,5R)-3-benzyl-4-[4-[(4-hydroxyphenyl)methylamino]phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762769
ethyl (4R,5R)-3-benzyl-4-[4-(cyclohexylmethylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762983
2-[4-methoxy-3-[1-[(4-methylphenyl)methyl]-2-oxo-3H-1,4-benzodiazepin-5-yl]phenyl]acetic acid
CID 70689411
ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762342
ethyl (4S,5S)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 134817228
5-benzyl-3-(4-fluorophenyl)-4-(4-methoxyphenyl)-4H-imidazole-5-carboxylic acid
CID 60100942
1-benzyl-4-(4-bromophenyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-3-phenyl-4H-imidazol-1-ium-5-carboxylate
CID 50941992
1-benzyl-2-(4-methoxyphenyl)-3-methyl-4-(3-methylphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942081
1-benzyl-3-(2-methoxyethyl)-2-(4-methoxyphenyl)-5-(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 50942269

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The IUPAC name of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid (CID 50942276) is 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The canonical SMILES for 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid is COc1ccc(C2(C(=O)O)C[N+](C)=C(c3ccc(C)cc3)N2c2ccccc2)cc1.
What is the InChIKey of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
The InChIKey is VDFGNJGBKRHDSH-UHFFFAOYSA-O. The full InChI is InChI=1S/C25H24N2O3/c1-18-9-11-19(12-10-18)23-26(2)17-25(24(28)29,20-13-15-22(30-3)16-14-20)27(23)21-7-5-4-6-8-21/h4-16H,17H2,1-3H3/p+1.
What are the key properties of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid?
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid has a molecular weight of 401.49 g/mol, XLogP of 3.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylic acid is sourced from PubChem (CID 50942276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).