3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

C19H20N2O — CID 75849804

IUPAC3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCCCCCOc1ccc(C=C(C#N)c2ccccn2)cc1
InChIInChI=1S/C19H20N2O/c1-2-3-6-13-22-18-10-8-16(9-11-18)14-17(15-20)19-7-4-5-12-21-19/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyBALDKMAOLNHXBK-UHFFFAOYSA-N
MW292.38 g/mol
LogP4.71
Rot. Bonds7

About 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile

3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile (PubChem CID 75849804) has the molecular formula C19H20N2O and a molecular weight of 292.38 g/mol. Its IUPAC name is 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile.

Molecular Properties

Compound Name3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
PubChem CID75849804
Molecular FormulaC19H20N2O
Molecular Weight292.38 g/mol
Exact Mass292.16
IUPAC Name3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
SMILESCCCCCOc1ccc(C=C(C#N)c2ccccn2)cc1
InChIInChI=1S/C19H20N2O/c1-2-3-6-13-22-18-10-8-16(9-11-18)14-17(15-20)19-7-4-5-12-21-19/h4-5,7-12,14H,2-3,6,13H2,1H3
InChIKeyBALDKMAOLNHXBK-UHFFFAOYSA-N
XLogP4.71
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500292.38
LogP ≤ 54.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[4-[(E)-2-cyano-2-pyridin-2-ylethenyl]phenoxy]-N-ethylacetamide
CID 60620136
(E)-3-[4-(difluoromethoxy)phenyl]-2-pyridin-2-ylprop-2-enenitrile
CID 74766491
(E)-2-(1-methylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 18291334
(Z)-2-(1-ethylbenzimidazol-2-yl)-3-(4-pentoxyphenyl)prop-2-enenitrile
CID 110535164
(Z)-3-naphthalen-2-yl-2-pyridin-2-ylprop-2-enenitrile
CID 6164885
2-(4-butoxyphenyl)-3-(4-hexylphenyl)prop-2-enenitrile
CID 54280017
(Z)-3-(3-ethoxy-4-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 7480568
3-(3-methoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 71903547
(Z)-2-[4-[(Z)-1-cyano-2-[4-[(E)-2-phenylethenyl]phenyl]ethenyl]-2,5-dihexoxyphenyl]-3-[4-[(E)-2-phenylethenyl]phenyl]prop-2-enenitrile
CID 101126957
(Z)-3-(4-propoxyphenyl)-2-[5-(trifluoromethyl)-2-pyridinyl]prop-2-enenitrile
CID 24662575
(E)-3-(4-butoxyphenyl)-2-[5-[(E)-2-(4-butoxyphenyl)-1-cyanoethenyl]-1,2,4-thiadiazol-3-yl]prop-2-enenitrile
CID 166611292
(E)-2-cyano-3-(4-decoxyphenyl)prop-2-enoic acid
CID 43833928

Frequently Asked Questions

What is the IUPAC name of 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The IUPAC name of 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile (CID 75849804) is 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile.
What is the SMILES notation for 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The canonical SMILES for 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile is CCCCCOc1ccc(C=C(C#N)c2ccccn2)cc1.
What is the InChIKey of 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
The InChIKey is BALDKMAOLNHXBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N2O/c1-2-3-6-13-22-18-10-8-16(9-11-18)14-17(15-20)19-7-4-5-12-21-19/h4-5,7-12,14H,2-3,6,13H2,1H3.
What are the key properties of 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile?
3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile has a molecular weight of 292.38 g/mol, XLogP of 4.71, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-pentoxyphenyl)-2-pyridin-2-ylprop-2-enenitrile is sourced from PubChem (CID 75849804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).