5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole

C19H19ClN2O — CID 91452583

IUPAC5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole
SMILESC#CC=CC(C#Cc1cc2[nH]c(OCCC)nc2cc1Cl)CC
InChIInChI=1S/C19H19ClN2O/c1-4-7-8-14(6-3)9-10-15-12-17-18(13-16(15)20)22-19(21-17)23-11-5-2/h1,7-8,12-14H,5-6,11H2,2-3H3,(H,21,22)
InChIKeyNWNKSURBDGZITG-UHFFFAOYSA-N
MW326.83 g/mol
LogP4.57
Rot. Bonds5

About 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole

5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole (PubChem CID 91452583) has the molecular formula C19H19ClN2O and a molecular weight of 326.83 g/mol. Its IUPAC name is 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole
PubChem CID91452583
Molecular FormulaC19H19ClN2O
Molecular Weight326.83 g/mol
Exact Mass326.12
IUPAC Name5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole
SMILESC#CC=CC(C#Cc1cc2[nH]c(OCCC)nc2cc1Cl)CC
InChIInChI=1S/C19H19ClN2O/c1-4-7-8-14(6-3)9-10-15-12-17-18(13-16(15)20)22-19(21-17)23-11-5-2/h1,7-8,12-14H,5-6,11H2,2-3H3,(H,21,22)
InChIKeyNWNKSURBDGZITG-UHFFFAOYSA-N
XLogP4.57
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.83
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole?
The IUPAC name of 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole (CID 91452583) is 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole.
What is the SMILES notation for 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole?
The canonical SMILES for 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole is C#CC=CC(C#Cc1cc2[nH]c(OCCC)nc2cc1Cl)CC.
What is the InChIKey of 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole?
The InChIKey is NWNKSURBDGZITG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O/c1-4-7-8-14(6-3)9-10-15-12-17-18(13-16(15)20)22-19(21-17)23-11-5-2/h1,7-8,12-14H,5-6,11H2,2-3H3,(H,21,22).
What are the key properties of 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole?
5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole has a molecular weight of 326.83 g/mol, XLogP of 4.57, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole is sourced from PubChem (CID 91452583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).