(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile

C23H28N2O — CID 142891302

IUPAC(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCCC(C)(C)c1cc(/C=C(\C#N)c2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28N2O/c1-7-23(5,6)19-14-16(13-18(21(19)26)22(2,3)4)12-17(15-24)20-10-8-9-11-25-20/h8-14,26H,7H2,1-6H3/b17-12+
InChIKeyMOUTUWWHXQRIOX-SFQUDFHCSA-N
MW348.49 g/mol
LogP5.84
Rot. Bonds4

About (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile

(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 142891302) has the molecular formula C23H28N2O and a molecular weight of 348.49 g/mol. Its IUPAC name is (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
PubChem CID142891302
Molecular FormulaC23H28N2O
Molecular Weight348.49 g/mol
Exact Mass348.22
IUPAC Name(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
SMILESCCC(C)(C)c1cc(/C=C(\C#N)c2ccccn2)cc(C(C)(C)C)c1O
InChIInChI=1S/C23H28N2O/c1-7-23(5,6)19-14-16(13-18(21(19)26)22(2,3)4)12-17(15-24)20-10-8-9-11-25-20/h8-14,26H,7H2,1-6H3/b17-12+
InChIKeyMOUTUWWHXQRIOX-SFQUDFHCSA-N
XLogP5.84
TPSA56.91 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.49
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile with MolForge

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Related Compounds

(Z)-2-pyridin-2-yl-3-thiophen-3-ylprop-2-enenitrile
CID 7911576
(E)-3-(4-hydroxy-3-methoxy-5-prop-2-enylphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135993638
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 75849804
2-pyridin-2-yl-3-(2,4,6-trimethylphenyl)prop-2-enenitrile
CID 3473649
(E)-3-[3-(2-hydroxyethyl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 155123442
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6109259
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135615702

Frequently Asked Questions

What is the IUPAC name of (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile (CID 142891302) is (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile is CCC(C)(C)c1cc(/C=C(\C#N)c2ccccn2)cc(C(C)(C)C)c1O.
What is the InChIKey of (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is MOUTUWWHXQRIOX-SFQUDFHCSA-N. The full InChI is InChI=1S/C23H28N2O/c1-7-23(5,6)19-14-16(13-18(21(19)26)22(2,3)4)12-17(15-24)20-10-8-9-11-25-20/h8-14,26H,7H2,1-6H3/b17-12+.
What are the key properties of (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile?
(Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 348.49 g/mol, XLogP of 5.84, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-[3-tert-butyl-4-hydroxy-5-(2-methylbutan-2-yl)phenyl]-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 142891302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).