5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile

C29H28ClN3O — CID 143964366

IUPAC5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile
SMILESC=CC#N.CC.Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4C)cc3[nH]2)cc1C
InChIInChI=1S/C24H19ClN2O.C3H3N.C2H6/c1-15-8-11-20(12-17(15)3)28-24-26-22-13-19(21(25)14-23(22)27-24)10-9-18-7-5-4-6-16(18)2;1-2-3-4;1-2/h4-8,11-14H,1-3H3,(H,26,27);2H,1H2;1-2H3
InChIKeyBQXCKLSXKYHMLO-UHFFFAOYSA-N
MW470.02 g/mol
LogP8.06
Rot. Bonds2

About 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile

5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile (PubChem CID 143964366) has the molecular formula C29H28ClN3O and a molecular weight of 470.02 g/mol. Its IUPAC name is 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile.

Molecular Properties

Compound Name5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile
PubChem CID143964366
Molecular FormulaC29H28ClN3O
Molecular Weight470.02 g/mol
Exact Mass469.19
IUPAC Name5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile
SMILESC=CC#N.CC.Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4C)cc3[nH]2)cc1C
InChIInChI=1S/C24H19ClN2O.C3H3N.C2H6/c1-15-8-11-20(12-17(15)3)28-24-26-22-13-19(21(25)14-23(22)27-24)10-9-18-7-5-4-6-16(18)2;1-2-3-4;1-2/h4-8,11-14H,1-3H3,(H,26,27);2H,1H2;1-2H3
InChIKeyBQXCKLSXKYHMLO-UHFFFAOYSA-N
XLogP8.06
TPSA61.70 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.02
LogP ≤ 58.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile?
The IUPAC name of 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile (CID 143964366) is 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile.
What is the SMILES notation for 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile?
The canonical SMILES for 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile is C=CC#N.CC.Cc1ccc(Oc2nc3cc(Cl)c(C#Cc4ccccc4C)cc3[nH]2)cc1C.
What is the InChIKey of 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile?
The InChIKey is BQXCKLSXKYHMLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19ClN2O.C3H3N.C2H6/c1-15-8-11-20(12-17(15)3)28-24-26-22-13-19(21(25)14-23(22)27-24)10-9-18-7-5-4-6-16(18)2;1-2-3-4;1-2/h4-8,11-14H,1-3H3,(H,26,27);2H,1H2;1-2H3.
What are the key properties of 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile?
5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile has a molecular weight of 470.02 g/mol, XLogP of 8.06, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-(3,4-dimethylphenoxy)-6-[2-(2-methylphenyl)ethynyl]-1H-benzimidazole;ethane;prop-2-enenitrile is sourced from PubChem (CID 143964366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).