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

C24H28N2O3S — CID 67703424

IUPAC2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CO)c(SCC)n1Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C24H28N2O3S/c1-3-5-14-22-25-21(16-27)23(30-4-2)26(22)15-17-10-6-7-11-18(17)19-12-8-9-13-20(19)24(28)29/h6-13,27H,3-5,14-16H2,1-2H3,(H,28,29)
InChIKeyLQAGLOZKWVFIKE-UHFFFAOYSA-N
MW424.57 g/mol
LogP5.24
Rot. Bonds10

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

2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 67703424) has the molecular formula C24H28N2O3S and a molecular weight of 424.57 g/mol. Its IUPAC name is 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID67703424
Molecular FormulaC24H28N2O3S
Molecular Weight424.57 g/mol
Exact Mass424.18
IUPAC Name2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
SMILESCCCCc1nc(CO)c(SCC)n1Cc1ccccc1-c1ccccc1C(=O)O
InChIInChI=1S/C24H28N2O3S/c1-3-5-14-22-25-21(16-27)23(30-4-2)26(22)15-17-10-6-7-11-18(17)19-12-8-9-13-20(19)24(28)29/h6-13,27H,3-5,14-16H2,1-2H3,(H,28,29)
InChIKeyLQAGLOZKWVFIKE-UHFFFAOYSA-N
XLogP5.24
TPSA75.35 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.57
LogP ≤ 55.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
CID 10476364
5-benzylsulfanyl-2-butyl-3-[[4-(2-carboxyphenyl)phenyl]methyl]imidazole-4-carboxylic acid
CID 21479010
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-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
CID 70055632
2-[[4-butyl-5-[[4-(2-carboxyphenyl)phenyl]methyl]-2-methyl-6-oxopyrimidin-1-yl]methyl]benzoic acid
CID 10815565
2-[4-[(2-butylthieno[2,3-d]imidazol-1-yl)methyl]phenyl]benzoic acid
CID 19370639
2-[4-[(2-butylimidazo[4,5-c]pyridin-1-yl)methyl]phenyl]benzoic acid
CID 67910451
2-[4-[(4,7-diamino-2-butylimidazo[4,5-d]pyridazin-3-yl)methyl]phenyl]benzoic acid
CID 54517027
2-butyl-6-chloro-3-[(2-chlorophenyl)methyl]benzimidazole-4-carboxylic acid
CID 19094249
2-[4-[(2-butyl-5-methoxycarbonyl-4H-pyrrolo[2,3-d]imidazol-3-yl)methyl]phenyl]benzoic acid
CID 67024372

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid (CID 67703424) is 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is CCCCc1nc(CO)c(SCC)n1Cc1ccccc1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LQAGLOZKWVFIKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O3S/c1-3-5-14-22-25-21(16-27)23(30-4-2)26(22)15-17-10-6-7-11-18(17)19-12-8-9-13-20(19)24(28)29/h6-13,27H,3-5,14-16H2,1-2H3,(H,28,29).
What are the key properties of 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid?
2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 424.57 g/mol, XLogP of 5.24, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 67703424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).