(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile

C22H26N2 — CID 22904113

IUPAC(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)c2ccncc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H26N2/c1-21(2,3)19-12-16(13-20(14-19)22(4,5)6)11-18(15-23)17-7-9-24-10-8-17/h7-14H,1-6H3/b18-11+
InChIKeyXNEYEQCOMCXZCT-WOJGMQOQSA-N
MW318.46 g/mol
LogP5.74
Rot. Bonds2

About (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile

(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 22904113) has the molecular formula C22H26N2 and a molecular weight of 318.46 g/mol. Its IUPAC name is (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile
PubChem CID22904113
Molecular FormulaC22H26N2
Molecular Weight318.46 g/mol
Exact Mass318.21
IUPAC Name(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile
SMILESCC(C)(C)c1cc(/C=C(\C#N)c2ccncc2)cc(C(C)(C)C)c1
InChIInChI=1S/C22H26N2/c1-21(2,3)19-12-16(13-20(14-19)22(4,5)6)11-18(15-23)17-7-9-24-10-8-17/h7-14H,1-6H3/b18-11+
InChIKeyXNEYEQCOMCXZCT-WOJGMQOQSA-N
XLogP5.74
TPSA36.68 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500318.46
LogP ≤ 55.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2,3-dipyridin-4-ylprop-2-enenitrile
CID 3390949
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
3-(2-fluoro-4-pyridinyl)-2-pyridin-4-ylprop-2-enenitrile
CID 140837743
4-[(Z)-2-[3,5-bis(trifluoromethyl)phenyl]-1-cyanoethenyl]benzoic acid
CID 102527853
(E)-3-(3,5-ditert-butyl-4-hydroxyphenyl)-2-(4-methylphenyl)prop-2-enenitrile
CID 21375135
(Z)-2-pyridin-3-yl-3-pyridin-4-ylprop-2-enenitrile
CID 19707387
(E)-3-(4-tert-butylphenyl)-2-(3-fluorophenyl)prop-2-enenitrile
CID 126394613
(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile
CID 70232404
2-[4-[1-cyano-2-(3,4-dichlorophenyl)ethenyl]phenyl]-3-(3,4-dichlorophenyl)prop-2-enenitrile
CID 4089006
4-[(Z)-2-(4-carboxyphenyl)-2-cyanoethenyl]benzoic acid
CID 6256221
(E)-3-(4-tert-butylphenyl)-2-(1,3-thiazol-2-yl)prop-2-enenitrile
CID 39367275

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile (CID 22904113) is (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile is CC(C)(C)c1cc(/C=C(\C#N)c2ccncc2)cc(C(C)(C)C)c1.
What is the InChIKey of (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is XNEYEQCOMCXZCT-WOJGMQOQSA-N. The full InChI is InChI=1S/C22H26N2/c1-21(2,3)19-12-16(13-20(14-19)22(4,5)6)11-18(15-23)17-7-9-24-10-8-17/h7-14H,1-6H3/b18-11+.
What are the key properties of (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile?
(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 318.46 g/mol, XLogP of 5.74, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 22904113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).