tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate

C28H36N2O3 — CID 150987455

IUPACtert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc(C(C)(C)O)c(CC)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N2O3/c1-8-23-25(28(6,7)32)29-24(9-2)30(23)18-19-14-16-20(17-15-19)21-12-10-11-13-22(21)26(31)33-27(3,4)5/h10-17,32H,8-9,18H2,1-7H3
InChIKeyLRJPODZNMKCCDJ-UHFFFAOYSA-N
MW448.61 g/mol
LogP5.91
Rot. Bonds7

About tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate

tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate (PubChem CID 150987455) has the molecular formula C28H36N2O3 and a molecular weight of 448.61 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
PubChem CID150987455
Molecular FormulaC28H36N2O3
Molecular Weight448.61 g/mol
Exact Mass448.27
IUPAC Nametert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
SMILESCCc1nc(C(C)(C)O)c(CC)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C28H36N2O3/c1-8-23-25(28(6,7)32)29-24(9-2)30(23)18-19-14-16-20(17-15-19)21-12-10-11-13-22(21)26(31)33-27(3,4)5/h10-17,32H,8-9,18H2,1-7H3
InChIKeyLRJPODZNMKCCDJ-UHFFFAOYSA-N
XLogP5.91
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.61
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl 2-[4-[[5-(aminomethyl)-2-ethoxy-4-ethylimidazol-1-yl]methyl]phenyl]benzoate
CID 59830925
tert-butyl 2-[4-[[2-(hydroxymethyl)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 15069142
1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
ethyl 2-ethyl-5-(2-hydroxypropan-2-yl)-3-[[2-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]imidazole-4-carboxylate
CID 54036403
5-acetyl-2-ethyl-3-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylic acid
CID 67783525
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
tert-butyl 2-[4-[(6-amino-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10389303
ethyl 1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-5-prop-1-en-2-yl-2-propylimidazole-4-carboxylate
CID 11799213
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
tert-butyl 2-[4-[[2-ethyl-6-[1-(2-methoxyethyl)imidazol-4-yl]-4-methylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67708438
3-[(3-carboxy-4-phenylphenyl)methyl]-2-ethyl-5-(2-hydroxypropan-2-yl)imidazole-4-carboxylic acid
CID 19036285

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate (CID 150987455) is tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate is CCc1nc(C(C)(C)O)c(CC)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
The InChIKey is LRJPODZNMKCCDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36N2O3/c1-8-23-25(28(6,7)32)29-24(9-2)30(23)18-19-14-16-20(17-15-19)21-12-10-11-13-22(21)26(31)33-27(3,4)5/h10-17,32H,8-9,18H2,1-7H3.
What are the key properties of tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate?
tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate has a molecular weight of 448.61 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2,5-diethyl-4-(2-hydroxypropan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate is sourced from PubChem (CID 150987455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).