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

C25H24N2O3 — CID 50942275

IUPAC5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyVDFGNJGBKRHDSH-UHFFFAOYSA-N
MW400.48 g/mol
LogP2.56
Rot. Bonds5

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

5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942275) has the molecular formula C25H24N2O3 and a molecular weight of 400.48 g/mol. Its IUPAC name is 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
PubChem CID50942275
Molecular FormulaC25H24N2O3
Molecular Weight400.48 g/mol
Exact Mass400.18
IUPAC Name5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate
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
InChIKeyVDFGNJGBKRHDSH-UHFFFAOYSA-N
XLogP2.56
TPSA55.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.48
LogP ≤ 52.56
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

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-(cyclohexylmethylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762983
ethyl (4R,5R)-4-(4-acetamidophenyl)-3-benzyl-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 71762342
ethyl (4R,5R)-3-benzyl-4-(4-methoxyphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 44591589
ethyl (4R,5R)-3-[(4-methoxyphenyl)methyl]-2,4,5-triphenyl-4H-imidazole-5-carboxylate
CID 44591608
ethyl (4R,5R)-3-benzyl-2-(4-methoxyphenyl)-4,5-diphenyl-4H-imidazole-5-carboxylate
CID 71762098
ethyl (4S,5S)-3-benzyl-4-[4-(benzylamino)phenyl]-2-(4-methoxyphenyl)-5-phenyl-4H-imidazole-5-carboxylate
CID 134817228
methyl 4-{[1-(4-fluorophenyl)-2-(4-methoxyphenyl)-5-oxo-1,5-dihydro-4H-imidazol-4-ylidene]methyl}benzoate
CID 2270518
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

Frequently Asked Questions

What is the IUPAC name of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate (CID 50942275) is 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate 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-carboxylate?
The InChIKey is VDFGNJGBKRHDSH-UHFFFAOYSA-N. 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.
What are the key properties of 5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate?
5-(4-methoxyphenyl)-3-methyl-2-(4-methylphenyl)-1-phenyl-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 400.48 g/mol, XLogP of 2.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 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-carboxylate is sourced from PubChem (CID 50942275), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).