methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate

C27H26N2O3 — CID 54450185

IUPACmethyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C=O)cc1
InChIInChI=1S/C27H26N2O3/c1-3-4-12-25-28-24-11-7-10-23(27(31)32-2)26(24)29(25)17-19-13-15-20(16-14-19)22-9-6-5-8-21(22)18-30/h5-11,13-16,18H,3-4,12,17H2,1-2H3
InChIKeyWUKKECSECUGOPZ-UHFFFAOYSA-N
MW426.52 g/mol
LogP5.69
Rot. Bonds8

About methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate

methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate (PubChem CID 54450185) has the molecular formula C27H26N2O3 and a molecular weight of 426.52 g/mol. Its IUPAC name is methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
PubChem CID54450185
Molecular FormulaC27H26N2O3
Molecular Weight426.52 g/mol
Exact Mass426.19
IUPAC Namemethyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
SMILESCCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C=O)cc1
InChIInChI=1S/C27H26N2O3/c1-3-4-12-25-28-24-11-7-10-23(27(31)32-2)26(24)29(25)17-19-13-15-20(16-14-19)22-9-6-5-8-21(22)18-30/h5-11,13-16,18H,3-4,12,17H2,1-2H3
InChIKeyWUKKECSECUGOPZ-UHFFFAOYSA-N
XLogP5.69
TPSA61.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500426.52
LogP ≤ 55.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate 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

methyl 2-butyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 14962909
ethane;methyl 2-butyl-3-[[4-[2-[1-(2-methyliminohydrazinyl)ethenyl]phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 143894659
tert-butyl 2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]benzoate
CID 15069223
methyl 3-[[2-[2-(N'-acetyloxycarbamimidoyl)phenyl]phenyl]methyl]-2-butylbenzimidazole-4-carboxylate
CID 54532021
methyl 2-ethoxy-3-[[4-(2-methoxycarbonylphenyl)phenyl]methyl]benzimidazole-4-carboxylate
CID 15654679
methyl 2-(2-methoxyethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654728
[2-[4-[(2-butyl-7-methoxybenzimidazol-1-yl)methyl]phenyl]phenyl] hydrogen carbonate
CID 67756136
methyl 2-(methoxymethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654724
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
2-[4-[(2-ethoxy-7-methoxycarbonylbenzimidazol-1-yl)methyl]phenyl]benzoic acid
CID 135742044
methyl 2-(2-methylsulfanylethyl)-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]benzimidazole-4-carboxylate
CID 15654729

Frequently Asked Questions

What is the IUPAC name of methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The IUPAC name of methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate (CID 54450185) is methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate.
What is the SMILES notation for methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The canonical SMILES for methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate is CCCCc1nc2cccc(C(=O)OC)c2n1Cc1ccc(-c2ccccc2C=O)cc1.
What is the InChIKey of methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate?
The InChIKey is WUKKECSECUGOPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26N2O3/c1-3-4-12-25-28-24-11-7-10-23(27(31)32-2)26(24)29(25)17-19-13-15-20(16-14-19)22-9-6-5-8-21(22)18-30/h5-11,13-16,18H,3-4,12,17H2,1-2H3.
What are the key properties of methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate?
methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate has a molecular weight of 426.52 g/mol, XLogP of 5.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-butyl-3-[[4-(2-formylphenyl)phenyl]methyl]benzimidazole-4-carboxylate is sourced from PubChem (CID 54450185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).