2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

C24H25N3O3 — CID 19036160

IUPAC2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C(C)O)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O3/c1-3-4-9-22-26-23(16(2)28)21(14-25)27(22)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30/h5-8,10-13,16,28H,3-4,9,15H2,1-2H3,(H,29,30)
InChIKeyZUPKLEFFMGXHTN-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.56
Rot. Bonds8

About 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 19036160) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID19036160
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(C(C)O)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)O)cc1
InChIInChI=1S/C24H25N3O3/c1-3-4-9-22-26-23(16(2)28)21(14-25)27(22)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30/h5-8,10-13,16,28H,3-4,9,15H2,1-2H3,(H,29,30)
InChIKeyZUPKLEFFMGXHTN-UHFFFAOYSA-N
XLogP4.56
TPSA99.14 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

2-[4-[(2-butyl-5-cyano-6-methyl-4,7-dioxobenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 22419149
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
CID 19036156
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[[3-butyl-5-oxo-1-(2-phenylethyl)-1,2,4-triazol-4-yl]methyl]phenyl]benzoic acid
CID 90812924
2-[4-[[2-butyl-6-(2-hydroxyethyl)-5-methyl-4,7-dioxobenzimidazol-1-yl]methyl]phenyl]benzoic acid
CID 22419125
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
2-[4-[(5,7-diethyl-6-oxo-2-pentylcyclohepta[d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 19102898
2-[4-[[5-(benzylamino)-2-butylimidazo[4,5-b]pyridin-3-yl]methyl]phenyl]benzoic acid
CID 15015216

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 19036160) is 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(C(C)O)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is ZUPKLEFFMGXHTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-3-4-9-22-26-23(16(2)28)21(14-25)27(22)15-17-10-12-18(13-11-17)19-7-5-6-8-20(19)24(29)30/h5-8,10-13,16,28H,3-4,9,15H2,1-2H3,(H,29,30).
What are the key properties of 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 403.48 g/mol, XLogP of 4.56, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 19036160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).