methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate

C25H24ClN3O3 — CID 19815339

IUPACmethyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
SMILESCCCCc1nc(Cl)c(CC#N)n1Cc1ccc(C(=O)c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H24ClN3O3/c1-3-4-9-22-28-24(26)21(14-15-27)29(22)16-17-10-12-18(13-11-17)23(30)19-7-5-6-8-20(19)25(31)32-2/h5-8,10-13H,3-4,9,14,16H2,1-2H3
InChIKeyKHKKWUAAYXZQLG-UHFFFAOYSA-N
MW449.94 g/mol
LogP5.01
Rot. Bonds9

About methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate

methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate (PubChem CID 19815339) has the molecular formula C25H24ClN3O3 and a molecular weight of 449.94 g/mol. Its IUPAC name is methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate.

Molecular Properties

Compound Namemethyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
PubChem CID19815339
Molecular FormulaC25H24ClN3O3
Molecular Weight449.94 g/mol
Exact Mass449.15
IUPAC Namemethyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate
SMILESCCCCc1nc(Cl)c(CC#N)n1Cc1ccc(C(=O)c2ccccc2C(=O)OC)cc1
InChIInChI=1S/C25H24ClN3O3/c1-3-4-9-22-28-24(26)21(14-15-27)29(22)16-17-10-12-18(13-11-17)23(30)19-7-5-6-8-20(19)25(31)32-2/h5-8,10-13H,3-4,9,14,16H2,1-2H3
InChIKeyKHKKWUAAYXZQLG-UHFFFAOYSA-N
XLogP5.01
TPSA84.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.94
LogP ≤ 55.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]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

2-[4-[[2-butyl-4-chloro-5-(2H-tetrazol-5-ylmethyl)imidazol-1-yl]methyl]benzoyl]benzoic acid
CID 19815318
methyl 2-[4-[[2-butyl-4-chloro-5-(2-methoxyethoxymethoxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 15698088
methyl 2-[6-[[2-butyl-4-chloro-5-(hydroxymethyl)imidazol-1-yl]methyl]-1,3-benzoxazol-2-yl]benzoate
CID 139633195
methyl 2-[4-[[2-butyl-4-chloro-5-[[[4-methyl-2-(sulfanylmethyl)pentanoyl]amino]methyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 87218783
methyl 2-[4-[[2-butyl-4-chloro-5-(1,3-dioxolan-2-yl)imidazol-1-yl]methyl]phenyl]benzoate
CID 23661367
methyl 2-[4-[[2-butyl-4-chloro-5-[(4-chlorophenyl)methyliminomethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 23661550
methyl 2-[[2-butyl-5-chloro-3-[(3-methoxycarbonyl-4-phenylphenyl)methyl]imidazol-4-yl]methoxymethyl]furan-3-carboxylate
CID 19434464
(2S,3S)-2-[[4-[[5-(benzoyloxymethyl)-2-butyl-4-chloroimidazol-1-yl]methyl]benzoyl]amino]-3-methylpentanoic acid
CID 139613633
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 54450185
methyl 2-[4-[[2-butyl-5-ethylsulfanyl-4-(hydroxymethyl)imidazol-1-yl]methyl]phenyl]benzoate
CID 21479036
methyl 2-[[2-butyl-5-chloro-3-[[4-phenyl-3-(2H-tetrazol-5-yl)phenyl]methyl]imidazol-4-yl]methoxymethyl]thiophene-3-carboxylate
CID 67817026
methyl 2-[4-[[2-butyl-4-chloro-5-[3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxymethyl]imidazol-1-yl]methyl]phenyl]benzoate
CID 139751042

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate?
The IUPAC name of methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate (CID 19815339) is methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate.
What is the SMILES notation for methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate?
The canonical SMILES for methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate is CCCCc1nc(Cl)c(CC#N)n1Cc1ccc(C(=O)c2ccccc2C(=O)OC)cc1.
What is the InChIKey of methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate?
The InChIKey is KHKKWUAAYXZQLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24ClN3O3/c1-3-4-9-22-28-24(26)21(14-15-27)29(22)16-17-10-12-18(13-11-17)23(30)19-7-5-6-8-20(19)25(31)32-2/h5-8,10-13H,3-4,9,14,16H2,1-2H3.
What are the key properties of methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate?
methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate has a molecular weight of 449.94 g/mol, XLogP of 5.01, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[4-[[2-butyl-4-chloro-5-(cyanomethyl)imidazol-1-yl]methyl]benzoyl]benzoate is sourced from PubChem (CID 19815339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).