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

C22H23ClN2O4 — CID 70055632

IUPAC2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H23ClN2O4/c1-2-3-8-20-24-18(14-26)21(23)25(20)13-15-9-11-16(12-10-15)29-19-7-5-4-6-17(19)22(27)28/h4-7,9-12,26H,2-3,8,13-14H2,1H3,(H,27,28)
InChIKeyLZBONPMXADTYOI-UHFFFAOYSA-N
MW414.89 g/mol
LogP4.91
Rot. Bonds9

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

2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid (PubChem CID 70055632) has the molecular formula C22H23ClN2O4 and a molecular weight of 414.89 g/mol. Its IUPAC name is 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid.

Molecular Properties

Compound Name2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
PubChem CID70055632
Molecular FormulaC22H23ClN2O4
Molecular Weight414.89 g/mol
Exact Mass414.13
IUPAC Name2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid
SMILESCCCCc1nc(CO)c(Cl)n1Cc1ccc(Oc2ccccc2C(=O)O)cc1
InChIInChI=1S/C22H23ClN2O4/c1-2-3-8-20-24-18(14-26)21(23)25(20)13-15-9-11-16(12-10-15)29-19-7-5-4-6-17(19)22(27)28/h4-7,9-12,26H,2-3,8,13-14H2,1H3,(H,27,28)
InChIKeyLZBONPMXADTYOI-UHFFFAOYSA-N
XLogP4.91
TPSA84.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.89
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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

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Related Compounds

2-[5-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]thiophen-2-yl]benzoic acid
CID 10476364
methyl 1-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]pyrrole-2-carboxylate
CID 11741792
2-[4-[[2-butyl-5-carbamoyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19963336
[2-butyl-5-chloro-1-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methanol
CID 67680027
2-[4-[[2-butyl-5-[[(2S)-1-ethoxy-1-oxopropan-2-yl]carbamoyl]-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 54076355
(2Z)-2-[2-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]-6H-benzo[c][1]benzoxepin-11-ylidene]acetic acid
CID 70284725
3-benzyl-5-(hydroxymethyl)-2-propylimidazole-4-carboxylic acid
CID 139830374
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
2-[4-[(2-butyl-6-phenylmethoxybenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 57265953
2-[2-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 67703424
2-butyl-5-methyl-3-[(4-phenoxyphenyl)methyl]imidazole-4-carbaldehyde
CID 122430872
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-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid?
The IUPAC name of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid (CID 70055632) is 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid.
What is the SMILES notation for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid?
The canonical SMILES for 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid is CCCCc1nc(CO)c(Cl)n1Cc1ccc(Oc2ccccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid?
The InChIKey is LZBONPMXADTYOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23ClN2O4/c1-2-3-8-20-24-18(14-26)21(23)25(20)13-15-9-11-16(12-10-15)29-19-7-5-4-6-17(19)22(27)28/h4-7,9-12,26H,2-3,8,13-14H2,1H3,(H,27,28).
What are the key properties of 2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid?
2-[4-[[2-butyl-5-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid has a molecular weight of 414.89 g/mol, XLogP of 4.91, 9 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-chloro-4-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]benzoic acid is sourced from PubChem (CID 70055632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).