tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate

C29H33N3O3 — CID 19036156

IUPACtert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc(C(=O)CC)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33N3O3/c1-6-8-13-26-31-27(25(33)7-2)24(18-30)32(26)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)28(34)35-29(3,4)5/h9-12,14-17H,6-8,13,19H2,1-5H3
InChIKeyKNEHSNCADZHINJ-UHFFFAOYSA-N
MW471.60 g/mol
LogP6.36
Rot. Bonds9

About tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate (PubChem CID 19036156) has the molecular formula C29H33N3O3 and a molecular weight of 471.60 g/mol. Its IUPAC name is tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
PubChem CID19036156
Molecular FormulaC29H33N3O3
Molecular Weight471.60 g/mol
Exact Mass471.25
IUPAC Nametert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate
SMILESCCCCc1nc(C(=O)CC)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C29H33N3O3/c1-6-8-13-26-31-27(25(33)7-2)24(18-30)32(26)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)28(34)35-29(3,4)5/h9-12,14-17H,6-8,13,19H2,1-5H3
InChIKeyKNEHSNCADZHINJ-UHFFFAOYSA-N
XLogP6.36
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.60
LogP ≤ 56.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-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

1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]-2-propylimidazole-4,5-dicarboxylic acid
CID 70051902
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
CID 57006418
tert-butyl 2-[4-[(4-acetamido-2-butylbenzimidazol-1-yl)methyl]phenyl]benzoate
CID 10323602
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
2-butyl-1-[[4-[2-[(2-methylpropan-2-yl)oxycarbonyl]phenyl]phenyl]methyl]benzimidazole-5-carboxylic acid
CID 15069196
2-[4-[[2-butyl-5-cyano-4-(1-hydroxyethyl)imidazol-1-yl]methyl]phenyl]benzoic acid
CID 19036160
tert-butyl 2-[4-[(2-butyl-4-formylimidazol-1-yl)methyl]phenyl]benzoate
CID 140986346
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-5-(2,2-dimethylpropanoyl)-3-[[4-[2-(1-trityltetrazol-5-yl)phenyl]phenyl]methyl]imidazole-4-carbonitrile
CID 19036161
tert-butyl 2-[4-[[6-[butanoyl(methyl)amino]-2-butylbenzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572249
tert-butyl 2-[4-[[2-butyl-6-(2-methylpropanoylamino)benzimidazol-1-yl]methyl]phenyl]benzoate
CID 67572396

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate (CID 19036156) is tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate is CCCCc1nc(C(=O)CC)c(C#N)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate?
The InChIKey is KNEHSNCADZHINJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33N3O3/c1-6-8-13-26-31-27(25(33)7-2)24(18-30)32(26)19-20-14-16-21(17-15-20)22-11-9-10-12-23(22)28(34)35-29(3,4)5/h9-12,14-17H,6-8,13,19H2,1-5H3.
What are the key properties of tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate has a molecular weight of 471.60 g/mol, XLogP of 6.36, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(2-butyl-5-cyano-4-propanoylimidazol-1-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 19036156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).