1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid

C29H28N2O5 — CID 67876639

IUPAC1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid
SMILESCC(C)CCc1c(C(=O)O)n(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O5/c1-19(2)12-17-25-26(28(34)35)31(22-8-4-3-5-9-22)29(36)30(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)27(32)33/h3-11,13-16,19H,12,17-18H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyWKVHZZGOFZBGBV-UHFFFAOYSA-N
MW484.55 g/mol
LogP5.34
Rot. Bonds9

About 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid

1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid (PubChem CID 67876639) has the molecular formula C29H28N2O5 and a molecular weight of 484.55 g/mol. Its IUPAC name is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid
PubChem CID67876639
Molecular FormulaC29H28N2O5
Molecular Weight484.55 g/mol
Exact Mass484.20
IUPAC Name1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid
SMILESCC(C)CCc1c(C(=O)O)n(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C29H28N2O5/c1-19(2)12-17-25-26(28(34)35)31(22-8-4-3-5-9-22)29(36)30(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)27(32)33/h3-11,13-16,19H,12,17-18H2,1-2H3,(H,32,33)(H,34,35)
InChIKeyWKVHZZGOFZBGBV-UHFFFAOYSA-N
XLogP5.34
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.55
LogP ≤ 55.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[4-[[3-ethyl-4-fluoro-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741026
2-[4-[[4-fluoro-5-(3-methylbutyl)-2-oxo-3-propan-2-ylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740715
2-[4-[[3-tert-butyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741624
2-[4-[[3-ethyl-4-formyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740128
2-[4-[[4-chloro-5-(3-methylbutyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741617
2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740980
2-[4-[[4-(difluoromethyl)-2-oxo-3-phenyl-5-propylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741430
2-[4-[[3-benzoyl-4-(fluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740494
2-[4-[[3-tert-butyl-4-(dimethoxymethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741344
2-[4-[[5-(3-methylbutyl)-2-oxo-3-propanoyl-4-(trifluoromethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740626
2-[4-[[3-cyclohexyl-4-(difluoromethyl)-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741512
2-[4-[[3-(2-cyclohexylacetyl)-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740683

Frequently Asked Questions

What is the IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid?
The IUPAC name of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid (CID 67876639) is 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid.
What is the SMILES notation for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid?
The canonical SMILES for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid is CC(C)CCc1c(C(=O)O)n(-c2ccccc2)c(=O)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid?
The InChIKey is WKVHZZGOFZBGBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O5/c1-19(2)12-17-25-26(28(34)35)31(22-8-4-3-5-9-22)29(36)30(25)18-20-13-15-21(16-14-20)23-10-6-7-11-24(23)27(32)33/h3-11,13-16,19H,12,17-18H2,1-2H3,(H,32,33)(H,34,35).
What are the key properties of 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid?
1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid has a molecular weight of 484.55 g/mol, XLogP of 5.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[4-(2-carboxyphenyl)phenyl]methyl]-5-(3-methylbutyl)-2-oxo-3-phenylimidazole-4-carboxylic acid is sourced from PubChem (CID 67876639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).