3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

C26H31N3O — CID 5132779

IUPAC3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(C(C#N)=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]c2cc1C
InChIInChI=1S/C26H31N3O/c1-15-9-21-22(10-16(15)2)29-24(28-21)18(14-27)11-17-12-19(25(3,4)5)23(30)20(13-17)26(6,7)8/h9-13,30H,1-8H3,(H,28,29)
InChIKeyIZKGKGIHAWTDSV-UHFFFAOYSA-N
MW401.55 g/mol
LogP6.54
Rot. Bonds2

About 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile

3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (PubChem CID 5132779) has the molecular formula C26H31N3O and a molecular weight of 401.55 g/mol. Its IUPAC name is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
PubChem CID5132779
Molecular FormulaC26H31N3O
Molecular Weight401.55 g/mol
Exact Mass401.25
IUPAC Name3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile
SMILESCc1cc2nc(C(C#N)=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]c2cc1C
InChIInChI=1S/C26H31N3O/c1-15-9-21-22(10-16(15)2)29-24(28-21)18(14-27)11-17-12-19(25(3,4)5)23(30)20(13-17)26(6,7)8/h9-13,30H,1-8H3,(H,28,29)
InChIKeyIZKGKGIHAWTDSV-UHFFFAOYSA-N
XLogP6.54
TPSA72.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.55
LogP ≤ 56.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The IUPAC name of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile (CID 5132779) is 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The canonical SMILES for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is Cc1cc2nc(C(C#N)=Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)[nH]c2cc1C.
What is the InChIKey of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
The InChIKey is IZKGKGIHAWTDSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H31N3O/c1-15-9-21-22(10-16(15)2)29-24(28-21)18(14-27)11-17-12-19(25(3,4)5)23(30)20(13-17)26(6,7)8/h9-13,30H,1-8H3,(H,28,29).
What are the key properties of 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile?
3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile has a molecular weight of 401.55 g/mol, XLogP of 6.54, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(5,6-dimethyl-1H-benzimidazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5132779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).