2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile

C18H22N2O — CID 5614

IUPAC2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESCC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3
InChIKeyMZOPWQKISXCCTP-UHFFFAOYSA-N
MW282.39 g/mol
LogP4.42
Rot. Bonds1

About 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile

2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile (PubChem CID 5614) has the molecular formula C18H22N2O and a molecular weight of 282.39 g/mol. Its IUPAC name is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
PubChem CID5614
Molecular FormulaC18H22N2O
Molecular Weight282.39 g/mol
Exact Mass282.17
IUPAC Name2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile
SMILESCC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O
InChIInChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3
InChIKeyMZOPWQKISXCCTP-UHFFFAOYSA-N
XLogP4.42
TPSA67.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.39
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_cyano_A(19)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile?
The IUPAC name of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile (CID 5614) is 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile is CC(C)(C)c1cc(C=C(C#N)C#N)cc(C(C)(C)C)c1O.
What is the InChIKey of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile?
The InChIKey is MZOPWQKISXCCTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O/c1-17(2,3)14-8-12(7-13(10-19)11-20)9-15(16(14)21)18(4,5)6/h7-9,21H,1-6H3.
What are the key properties of 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile?
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile has a molecular weight of 282.39 g/mol, XLogP of 4.42, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,5-ditert-butyl-4-hydroxyphenyl)methylidene]propanedinitrile is sourced from PubChem (CID 5614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).