5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid

C25H28N2O5 — CID 67910414

IUPAC5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)n(CCC)c(=O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C25H28N2O5/c1-3-5-11-21-22(24(30)31)26(14-4-2)25(32)27(21)16-17-12-13-19(20(15-17)23(28)29)18-9-7-6-8-10-18/h6-10,12-13,15H,3-5,11,14,16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAOVNZVSGJVHJAZ-UHFFFAOYSA-N
MW436.51 g/mol
LogP4.51
Rot. Bonds10

About 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid

5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid (PubChem CID 67910414) has the molecular formula C25H28N2O5 and a molecular weight of 436.51 g/mol. Its IUPAC name is 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid.

Molecular Properties

Compound Name5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
PubChem CID67910414
Molecular FormulaC25H28N2O5
Molecular Weight436.51 g/mol
Exact Mass436.20
IUPAC Name5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
SMILESCCCCc1c(C(=O)O)n(CCC)c(=O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C25H28N2O5/c1-3-5-11-21-22(24(30)31)26(14-4-2)25(32)27(21)16-17-12-13-19(20(15-17)23(28)29)18-9-7-6-8-10-18/h6-10,12-13,15H,3-5,11,14,16H2,1-2H3,(H,28,29)(H,30,31)
InChIKeyAOVNZVSGJVHJAZ-UHFFFAOYSA-N
XLogP4.51
TPSA101.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.51
LogP ≤ 54.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

5-[[5-butyl-4-(dimethoxymethyl)-2-oxo-3-(2-phenylacetyl)imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 67910453
2-[4-[(3-benzyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740080
2-[4-[[5-butyl-4-(fluoromethyl)-2-oxo-3-pentylimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741148
5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 23352165
3,5-dibutyl-2-oxo-1-[[4-[2-(tetrazol-1-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 54455106
2-[4-[(3-butyl-4-chloro-2-oxo-5-propylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741513
2-[4-[(5-butyl-4-methyl-2-oxo-3-pentanoylimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19740351
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid
CID 174358857
5-[(5-butan-2-yl-2-oxo-3-propan-2-ylimidazol-1-yl)methyl]-2-phenylbenzoic acid
CID 67910346
5-[[2-butyl-4-[hydroxy(phenyl)methyl]imidazol-1-yl]methyl]-2-phenylbenzoic acid;hydrochloride
CID 174358856
2-[4-[(3-benzoyl-5-butyl-4-fluoro-2-oxoimidazol-1-yl)methyl]phenyl]benzoic acid
CID 19741100
4-butyl-5-methyl-1-(2-phenylethyl)-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-2-one
CID 67910519

Frequently Asked Questions

What is the IUPAC name of 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid?
The IUPAC name of 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid (CID 67910414) is 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid.
What is the SMILES notation for 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid?
The canonical SMILES for 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid is CCCCc1c(C(=O)O)n(CCC)c(=O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid?
The InChIKey is AOVNZVSGJVHJAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N2O5/c1-3-5-11-21-22(24(30)31)26(14-4-2)25(32)27(21)16-17-12-13-19(20(15-17)23(28)29)18-9-7-6-8-10-18/h6-10,12-13,15H,3-5,11,14,16H2,1-2H3,(H,28,29)(H,30,31).
What are the key properties of 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid?
5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid has a molecular weight of 436.51 g/mol, XLogP of 4.51, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid is sourced from PubChem (CID 67910414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).