(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

C17H16N2O — CID 47448589

IUPAC(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCC(C)Oc1cccc(/C=C(/C#N)c2ccccn2)c1
InChIInChI=1S/C17H16N2O/c1-13(2)20-16-7-5-6-14(11-16)10-15(12-18)17-8-3-4-9-19-17/h3-11,13H,1-2H3/b15-10-
InChIKeyXLRQDLLYGBWOPI-GDNBJRDFSA-N
MW264.33 g/mol
LogP3.93
Rot. Bonds4

About (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 47448589) has the molecular formula C17H16N2O and a molecular weight of 264.33 g/mol. Its IUPAC name is (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID47448589
Molecular FormulaC17H16N2O
Molecular Weight264.33 g/mol
Exact Mass264.13
IUPAC Name(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCC(C)Oc1cccc(/C=C(/C#N)c2ccccn2)c1
InChIInChI=1S/C17H16N2O/c1-13(2)20-16-7-5-6-14(11-16)10-15(12-18)17-8-3-4-9-19-17/h3-11,13H,1-2H3/b15-10-
InChIKeyXLRQDLLYGBWOPI-GDNBJRDFSA-N
XLogP3.93
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.33
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
(Z)-2-(1H-benzimidazol-2-yl)-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 110538453
(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 74766491
(E)-2-pyridin-2-yl-3-[3-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 18532722
(E)-3-[3-(2-hydroxyethyl)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 155123442
(E)-2-[4-amino-6-(dimethylamino)-1,3,5-triazin-2-yl]-3-(3-propan-2-yloxyphenyl)prop-2-enenitrile
CID 97357656
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
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
(Z)-2-pyridin-2-yl-3-thiophen-3-ylprop-2-enenitrile
CID 7911576
(Z)-3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 6109259

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 47448589) is (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile is CC(C)Oc1cccc(/C=C(/C#N)c2ccccn2)c1.
What is the InChIKey of (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is XLRQDLLYGBWOPI-GDNBJRDFSA-N. The full InChI is InChI=1S/C17H16N2O/c1-13(2)20-16-7-5-6-14(11-16)10-15(12-18)17-8-3-4-9-19-17/h3-11,13H,1-2H3/b15-10-.
What are the key properties of (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
(E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 264.33 g/mol, XLogP of 3.93, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-propan-2-yloxyphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 47448589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).