3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid

C23H24N2O5 — CID 19036285

IUPAC3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
SMILESCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C23H24N2O5/c1-4-18-24-20(23(2,3)30)19(22(28)29)25(18)13-14-10-11-16(17(12-14)21(26)27)15-8-6-5-7-9-15/h5-12,30H,4,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVUBYXZQQBXZODU-UHFFFAOYSA-N
MW408.45 g/mol
LogP3.78
Rot. Bonds7

About 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid

3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid (PubChem CID 19036285) has the molecular formula C23H24N2O5 and a molecular weight of 408.45 g/mol. Its IUPAC name is 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid.

Molecular Properties

Compound Name3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
PubChem CID19036285
Molecular FormulaC23H24N2O5
Molecular Weight408.45 g/mol
Exact Mass408.17
IUPAC Name3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
SMILESCCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1
InChIInChI=1S/C23H24N2O5/c1-4-18-24-20(23(2,3)30)19(22(28)29)25(18)13-14-10-11-16(17(12-14)21(26)27)15-8-6-5-7-9-15/h5-12,30H,4,13H2,1-3H3,(H,26,27)(H,28,29)
InChIKeyVUBYXZQQBXZODU-UHFFFAOYSA-N
XLogP3.78
TPSA112.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.45
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 70050216
5-(benzenesulfinyl)-2-butyl-3-[(3-carboxy-4-phenylphenyl)methyl]imidazole-4-carboxylic acid
CID 23352165
2-[4-[[2-butyl-5-ethoxycarbonyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 10552093
5-(2-hydroxypropan-2-yl)-3-[[4-[2-(3-methyl-2H-tetrazol-3-ium-5-yl)phenyl]phenyl]methyl]-2-propylimidazole-4-carboxylic acid
CID 159369839
5-(2-hydroxypropan-2-yl)-2-[[methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]methyl]-3-[[4-(2-oxalophenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 19378943
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 150987455
5-(2-hydroxypropan-2-yl)-2-(methylsulfanylmethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carboxylic acid
CID 19036069
5-(2-hydroxypropan-2-yl)-2-propyl-3-[[2-[2-(2H-tetrazol-5-yl)phenyl]quinolin-6-yl]methyl]imidazole-4-carboxylic acid
CID 90465956
5-[(2-ethoxy-5,7-dimethylimidazo[4,5-b]pyridin-3-yl)methyl]-2-phenylbenzoic acid
CID 67941649
2-phenyl-5-[[2,4,5-tris(4-methoxyphenyl)imidazol-1-yl]methyl]benzoic acid
CID 174813442
5-butyl-1-[(3-carboxy-4-phenylphenyl)methyl]-2-oxo-3-propylimidazole-4-carboxylic acid
CID 67910414
methyl 2-ethyl-3-[[3-(nitrosocarbamoyl)-4-phenylphenyl]methyl]benzimidazole-4-carboxylate
CID 139619620

Frequently Asked Questions

What is the IUPAC name of 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
The IUPAC name of 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid (CID 19036285) is 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid.
What is the SMILES notation for 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
The canonical SMILES for 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid is CCc1nc(C(C)(C)O)c(C(=O)O)n1Cc1ccc(-c2ccccc2)c(C(=O)O)c1.
What is the InChIKey of 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
The InChIKey is VUBYXZQQBXZODU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24N2O5/c1-4-18-24-20(23(2,3)30)19(22(28)29)25(18)13-14-10-11-16(17(12-14)21(26)27)15-8-6-5-7-9-15/h5-12,30H,4,13H2,1-3H3,(H,26,27)(H,28,29).
What are the key properties of 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid?
3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid has a molecular weight of 408.45 g/mol, XLogP of 3.78, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid is sourced from PubChem (CID 19036285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).