methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate

C17H23BN2O4 — CID 75487474

IUPACmethyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
SMILESCCn1cnc2cc(C(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C17H23BN2O4/c1-7-20-10-19-13-9-11(15(21)22-6)8-12(14(13)20)18-23-16(2,3)17(4,5)24-18/h8-10H,7H2,1-6H3
InChIKeyMYHDRARPGNBXNQ-UHFFFAOYSA-N
MW330.19 g/mol
LogP2.14
Rot. Bonds3

About methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate

methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate (PubChem CID 75487474) has the molecular formula C17H23BN2O4 and a molecular weight of 330.19 g/mol. Its IUPAC name is methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
PubChem CID75487474
Molecular FormulaC17H23BN2O4
Molecular Weight330.19 g/mol
Exact Mass330.18
IUPAC Namemethyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
SMILESCCn1cnc2cc(C(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c21
InChIInChI=1S/C17H23BN2O4/c1-7-20-10-19-13-9-11(15(21)22-6)8-12(14(13)20)18-23-16(2,3)17(4,5)24-18/h8-10H,7H2,1-6H3
InChIKeyMYHDRARPGNBXNQ-UHFFFAOYSA-N
XLogP2.14
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.19
LogP ≤ 52.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-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 4-fluoro-3-methoxy-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 166595124
methyl 3-bromo-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 163355429
1-ethyl-2-methyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylic acid
CID 75487488
methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate
CID 162378295
1-ethyl-6-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole
CID 131520524
methyl 3-ethyl-7-methoxybenzimidazole-5-carboxylate
CID 66649571
methyl 7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3-benzodioxole-5-carboxylate
CID 74890163
methyl 3-(hydroxymethyl)-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153468884
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
methyl 3-chloro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 56973098
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
3-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)quinazolin-4-one
CID 171393377

Frequently Asked Questions

What is the IUPAC name of methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate?
The IUPAC name of methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate (CID 75487474) is methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate?
The canonical SMILES for methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate is CCn1cnc2cc(C(=O)OC)cc(B3OC(C)(C)C(C)(C)O3)c21.
What is the InChIKey of methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate?
The InChIKey is MYHDRARPGNBXNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BN2O4/c1-7-20-10-19-13-9-11(15(21)22-6)8-12(14(13)20)18-23-16(2,3)17(4,5)24-18/h8-10H,7H2,1-6H3.
What are the key properties of methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate?
methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate has a molecular weight of 330.19 g/mol, XLogP of 2.14, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate is sourced from PubChem (CID 75487474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).