4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile

C18H16N2O2 — CID 97464252

IUPAC4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(/C=C\C(=O)c2cccnc2)c1
InChIInChI=1S/C18H16N2O2/c19-10-1-2-12-22-17-7-3-5-15(13-17)8-9-18(21)16-6-4-11-20-14-16/h3-9,11,13-14H,1-2,12H2/b9-8-
InChIKeyHTRPBRJMYDCHLX-HJWRWDBZSA-N
MW292.34 g/mol
LogP3.66
Rot. Bonds7

About 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile

4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile (PubChem CID 97464252) has the molecular formula C18H16N2O2 and a molecular weight of 292.34 g/mol. Its IUPAC name is 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile.

Molecular Properties

Compound Name4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
PubChem CID97464252
Molecular FormulaC18H16N2O2
Molecular Weight292.34 g/mol
Exact Mass292.12
IUPAC Name4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile
SMILESN#CCCCOc1cccc(/C=C\C(=O)c2cccnc2)c1
InChIInChI=1S/C18H16N2O2/c19-10-1-2-12-22-17-7-3-5-15(13-17)8-9-18(21)16-6-4-11-20-14-16/h3-9,11,13-14H,1-2,12H2/b9-8-
InChIKeyHTRPBRJMYDCHLX-HJWRWDBZSA-N
XLogP3.66
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.34
LogP ≤ 53.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(3-chlorophenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 4079633
(2R)-2-[3-[(E)-3-pyridin-3-ylprop-2-enoyl]phenoxy]propanoic acid
CID 95245303
acetic acid;copper;bis((E)-3-phenyl-1-pyridin-3-ylprop-2-en-1-one)
CID 134081608
(E)-3-[4-[2-(dimethylamino)ethoxy]phenyl]-1-pyridin-3-ylprop-2-en-1-one;hydrochloride
CID 51056416
(E)-3-(6-methoxynaphthalen-2-yl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854375
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
4-[3-[(E)-N-hydroxy-C-methylcarbonimidoyl]phenoxy]butanenitrile
CID 24704400
4-[5-[(E)-3-(3-hydroxyphenyl)-3-oxoprop-1-enyl]-2-methoxyphenoxy]butanenitrile
CID 49150971
3-(3-ethoxyphenyl)-1-(3-methoxyphenyl)prop-2-en-1-one
CID 75890323
(E)-3-(3-ethoxy-4-propan-2-yloxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 82185436
(E)-3-(4-ethoxyphenyl)-1-[3-[4-[3-[(E)-3-(4-ethoxyphenyl)prop-2-enoyl]phenoxy]butoxy]phenyl]prop-2-en-1-one
CID 167993814
1-(3,4-dichlorophenyl)-3-[3-(2-methoxyethoxy)phenyl]prop-2-en-1-one
CID 75900357

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile?
The IUPAC name of 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile (CID 97464252) is 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile.
What is the SMILES notation for 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile?
The canonical SMILES for 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile is N#CCCCOc1cccc(/C=C\C(=O)c2cccnc2)c1.
What is the InChIKey of 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile?
The InChIKey is HTRPBRJMYDCHLX-HJWRWDBZSA-N. The full InChI is InChI=1S/C18H16N2O2/c19-10-1-2-12-22-17-7-3-5-15(13-17)8-9-18(21)16-6-4-11-20-14-16/h3-9,11,13-14H,1-2,12H2/b9-8-.
What are the key properties of 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile?
4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile has a molecular weight of 292.34 g/mol, XLogP of 3.66, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(Z)-3-oxo-3-pyridin-3-ylprop-1-enyl]phenoxy]butanenitrile is sourced from PubChem (CID 97464252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).