[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate

C22H29IN2O3 — CID 67647336

IUPAC[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate
SMILESCCCCc1nc(I)c(CO)n1Cc1ccc(OC(=O)CC2CCCC2)cc1
InChIInChI=1S/C22H29IN2O3/c1-2-3-8-20-24-22(23)19(15-26)25(20)14-17-9-11-18(12-10-17)28-21(27)13-16-6-4-5-7-16/h9-12,16,26H,2-8,13-15H2,1H3
InChIKeyUFRWODWYMQNRSO-UHFFFAOYSA-N
MW496.39 g/mol
LogP4.86
Rot. Bonds9

About [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate

[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate (PubChem CID 67647336) has the molecular formula C22H29IN2O3 and a molecular weight of 496.39 g/mol. Its IUPAC name is [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate.

Molecular Properties

Compound Name[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate
PubChem CID67647336
Molecular FormulaC22H29IN2O3
Molecular Weight496.39 g/mol
Exact Mass496.12
IUPAC Name[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate
SMILESCCCCc1nc(I)c(CO)n1Cc1ccc(OC(=O)CC2CCCC2)cc1
InChIInChI=1S/C22H29IN2O3/c1-2-3-8-20-24-22(23)19(15-26)25(20)14-17-9-11-18(12-10-17)28-21(27)13-16-6-4-5-7-16/h9-12,16,26H,2-8,13-15H2,1H3
InChIKeyUFRWODWYMQNRSO-UHFFFAOYSA-N
XLogP4.86
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.39
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

2-butyl-5-chloro-3-[[4-(2-cyclopentylacetyl)oxyphenyl]methyl]imidazole-4-carboxylic acid
CID 67646339
methyl 2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenoxy]hexanoate
CID 54543532
2-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]-2,2-dicyclopentylacetonitrile
CID 19072486
[4-(2-cyclopentylacetyl)oxyphenyl]methyl 2-methylpropanoate
CID 171426102
[2-butyl-5-chloro-3-[[4-(2-iodophenyl)phenyl]methyl]imidazol-4-yl]methanol
CID 19955610
pyridin-4-yl 2-cyclohexylacetate
CID 67828041
[2-butyl-5-chloro-3-[[4-[cyclopentyl(2H-tetrazol-5-yl)methyl]phenyl]methyl]imidazol-4-yl]methanol
CID 19072545
2-butyl-3-[[4-(2-carboxycyclohexyl)phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 67741948
(4-acetamidophenyl) 2-cyclohexylacetate
CID 51152581
3-[4-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]thiophene-2-carboxylic acid
CID 10046848
2-butyl-3-[[4-[carboxy(cyclopentyl)methyl]phenyl]methyl]-5-chloroimidazole-4-carboxylic acid
CID 19072532
methyl 2-[2-[4-[(2-butylbenzimidazol-1-yl)methyl]phenoxy]ethyl]cyclohexane-1-carboxylate
CID 67768782

Frequently Asked Questions

What is the IUPAC name of [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate?
The IUPAC name of [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate (CID 67647336) is [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate.
What is the SMILES notation for [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate?
The canonical SMILES for [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate is CCCCc1nc(I)c(CO)n1Cc1ccc(OC(=O)CC2CCCC2)cc1.
What is the InChIKey of [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate?
The InChIKey is UFRWODWYMQNRSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29IN2O3/c1-2-3-8-20-24-22(23)19(15-26)25(20)14-17-9-11-18(12-10-17)28-21(27)13-16-6-4-5-7-16/h9-12,16,26H,2-8,13-15H2,1H3.
What are the key properties of [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate?
[4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate has a molecular weight of 496.39 g/mol, XLogP of 4.86, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[2-butyl-5-(hydroxymethyl)-4-iodoimidazol-1-yl]methyl]phenyl] 2-cyclopentylacetate is sourced from PubChem (CID 67647336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).