5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole

C23H16ClFN2O — CID 58318554

IUPAC5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4F)cc3[nH]2)cc1C
InChIInChI=1S/C23H16ClFN2O/c1-14-7-10-18(11-15(14)2)28-23-26-21-12-17(19(24)13-22(21)27-23)9-8-16-5-3-4-6-20(16)25/h3-7,10-13H,1-2H3,(H,26,27)
InChIKeyNBECOLVPUKDZPA-UHFFFAOYSA-N
MW390.85 g/mol
LogP6.16
Rot. Bonds2

About 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole

5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole (PubChem CID 58318554) has the molecular formula C23H16ClFN2O and a molecular weight of 390.85 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole
PubChem CID58318554
Molecular FormulaC23H16ClFN2O
Molecular Weight390.85 g/mol
Exact Mass390.09
IUPAC Name5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole
SMILESCc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4F)cc3[nH]2)cc1C
InChIInChI=1S/C23H16ClFN2O/c1-14-7-10-18(11-15(14)2)28-23-26-21-12-17(19(24)13-22(21)27-23)9-8-16-5-3-4-6-20(16)25/h3-7,10-13H,1-2H3,(H,26,27)
InChIKeyNBECOLVPUKDZPA-UHFFFAOYSA-N
XLogP6.16
TPSA37.91 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.85
LogP ≤ 56.16
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-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole?
The IUPAC name of 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole (CID 58318554) is 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole.
What is the SMILES notation for 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole?
The canonical SMILES for 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole is Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4F)cc3[nH]2)cc1C.
What is the InChIKey of 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole?
The InChIKey is NBECOLVPUKDZPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClFN2O/c1-14-7-10-18(11-15(14)2)28-23-26-21-12-17(19(24)13-22(21)27-23)9-8-16-5-3-4-6-20(16)25/h3-7,10-13H,1-2H3,(H,26,27).
What are the key properties of 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole?
5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole has a molecular weight of 390.85 g/mol, XLogP of 6.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-fluorophenyl)ethynyl]-1H-benzimidazole is sourced from PubChem (CID 58318554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).