methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate

C21H19ClN2O2 — CID 89494457

IUPACmethyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(-c3ccc(C#CCCCCCl)cc3)c2c1
InChIInChI=1S/C21H19ClN2O2/c1-26-21(25)17-9-12-19-20(14-17)24(15-23-19)18-10-7-16(8-11-18)6-4-2-3-5-13-22/h7-12,14-15H,2-3,5,13H2,1H3
InChIKeyGEGOXDYGXKTZOW-UHFFFAOYSA-N
MW366.85 g/mol
LogP4.57
Rot. Bonds5

About methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate

methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate (PubChem CID 89494457) has the molecular formula C21H19ClN2O2 and a molecular weight of 366.85 g/mol. Its IUPAC name is methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate
PubChem CID89494457
Molecular FormulaC21H19ClN2O2
Molecular Weight366.85 g/mol
Exact Mass366.11
IUPAC Namemethyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2ncn(-c3ccc(C#CCCCCCl)cc3)c2c1
InChIInChI=1S/C21H19ClN2O2/c1-26-21(25)17-9-12-19-20(14-17)24(15-23-19)18-10-7-16(8-11-18)6-4-2-3-5-13-22/h7-12,14-15H,2-3,5,13H2,1H3
InChIKeyGEGOXDYGXKTZOW-UHFFFAOYSA-N
XLogP4.57
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.85
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]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

Frequently Asked Questions

What is the IUPAC name of methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate?
The IUPAC name of methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate (CID 89494457) is methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate?
The canonical SMILES for methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate is COC(=O)c1ccc2ncn(-c3ccc(C#CCCCCCl)cc3)c2c1.
What is the InChIKey of methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate?
The InChIKey is GEGOXDYGXKTZOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClN2O2/c1-26-21(25)17-9-12-19-20(14-17)24(15-23-19)18-10-7-16(8-11-18)6-4-2-3-5-13-22/h7-12,14-15H,2-3,5,13H2,1H3.
What are the key properties of methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate?
methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate has a molecular weight of 366.85 g/mol, XLogP of 4.57, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[4-(6-chlorohex-1-ynyl)phenyl]benzimidazole-5-carboxylate is sourced from PubChem (CID 89494457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).