5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole

C17H13ClN2O — CID 58387155

IUPAC5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole
SMILESCCOc1nc2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C17H13ClN2O/c1-2-21-17-19-15-10-13(14(18)11-16(15)20-17)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3,(H,19,20)
InChIKeyKMPRSAOXJAJFPA-UHFFFAOYSA-N
MW296.76 g/mol
LogP4.01
Rot. Bonds2

About 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole

5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole (PubChem CID 58387155) has the molecular formula C17H13ClN2O and a molecular weight of 296.76 g/mol. Its IUPAC name is 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole
PubChem CID58387155
Molecular FormulaC17H13ClN2O
Molecular Weight296.76 g/mol
Exact Mass296.07
IUPAC Name5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole
SMILESCCOc1nc2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1
InChIInChI=1S/C17H13ClN2O/c1-2-21-17-19-15-10-13(14(18)11-16(15)20-17)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3,(H,19,20)
InChIKeyKMPRSAOXJAJFPA-UHFFFAOYSA-N
XLogP4.01
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.76
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-ethoxy-1H-benzimidazole
CID 69014735
2-[[5-chloro-6-[2-(4-methoxyphenyl)ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 67339140
1,4-diethoxy-2,5-bis(2-phenylethynyl)benzene
CID 101481191
5-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267449
2-[[5-chloro-6-(2-pyridin-3-ylethynyl)-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387142
5-chloro-6-(3-ethylhept-4-en-1,6-diynyl)-2-propoxy-1H-benzimidazole
CID 91452583
5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile
CID 143964366
acetic acid;5-chloro-6-(2-phenylethynyl)-1,3-dihydrobenzimidazole-2-thione
CID 173067513
5-[[5-chloro-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 45256862
5-[[5-chloro-6-[2-(4-pyrazol-1-ylphenyl)ethynyl]-1H-benzimidazol-2-yl]oxy]-2-methylbenzoic acid
CID 59267713
2-[[5-chloro-6-[2-[4-(2-oxopropyl)phenyl]ethynyl]-1H-benzimidazol-2-yl]sulfanyl]acetic acid
CID 58387115
5-chloro-2-ethoxy-4-methyl-1H-benzimidazole
CID 131057675

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole?
The IUPAC name of 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole (CID 58387155) is 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole is CCOc1nc2cc(Cl)c(C#Cc3ccccc3)cc2[nH]1.
What is the InChIKey of 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole?
The InChIKey is KMPRSAOXJAJFPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13ClN2O/c1-2-21-17-19-15-10-13(14(18)11-16(15)20-17)9-8-12-6-4-3-5-7-12/h3-7,10-11H,2H2,1H3,(H,19,20).
What are the key properties of 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole?
5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole has a molecular weight of 296.76 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethoxy-6-(2-phenylethynyl)-1H-benzimidazole is sourced from PubChem (CID 58387155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).