(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile

C19H18N2O3 — CID 70232404

IUPAC(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccncc2)cc1C1OCCCO1
InChIInChI=1S/C19H18N2O3/c1-22-18-4-3-14(12-17(18)19-23-9-2-10-24-19)11-16(13-20)15-5-7-21-8-6-15/h3-8,11-12,19H,2,9-10H2,1H3/b16-11-
InChIKeyWXCGRXZDWZFNRB-WJDWOHSUSA-N
MW322.36 g/mol
LogP3.59
Rot. Bonds4

About (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile

(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile (PubChem CID 70232404) has the molecular formula C19H18N2O3 and a molecular weight of 322.36 g/mol. Its IUPAC name is (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile
PubChem CID70232404
Molecular FormulaC19H18N2O3
Molecular Weight322.36 g/mol
Exact Mass322.13
IUPAC Name(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile
SMILESCOc1ccc(/C=C(/C#N)c2ccncc2)cc1C1OCCCO1
InChIInChI=1S/C19H18N2O3/c1-22-18-4-3-14(12-17(18)19-23-9-2-10-24-19)11-16(13-20)15-5-7-21-8-6-15/h3-8,11-12,19H,2,9-10H2,1H3/b16-11-
InChIKeyWXCGRXZDWZFNRB-WJDWOHSUSA-N
XLogP3.59
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 53.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529297
(Z)-3-(3,4-dimethoxyphenyl)-2-pyridin-3-ylprop-2-enenitrile
CID 5468216
2,3-dipyridin-4-ylprop-2-enenitrile
CID 3390949
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 67598126
3-(3,4-dimethoxyphenyl)-2-(4-fluorophenyl)prop-2-enenitrile
CID 2966659
(Z)-3-(3-cyclopentyloxy-4-methoxyphenyl)-2-[4-(trifluoromethyl)phenyl]prop-2-enenitrile
CID 67598715
(Z)-3-(4-chlorophenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 132529295
(E)-2-(4-fluorophenyl)-3-(3-hydroxy-4-methoxyphenyl)prop-2-enenitrile
CID 39149114
4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
CID 912022
(Z)-3-(3,5-ditert-butylphenyl)-2-pyridin-4-ylprop-2-enenitrile
CID 22904113
2-(4-bromophenyl)-3-(3-chloro-4-methoxyphenyl)prop-2-enenitrile
CID 2889535

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile?
The IUPAC name of (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile (CID 70232404) is (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile.
What is the SMILES notation for (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile?
The canonical SMILES for (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile is COc1ccc(/C=C(/C#N)c2ccncc2)cc1C1OCCCO1.
What is the InChIKey of (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile?
The InChIKey is WXCGRXZDWZFNRB-WJDWOHSUSA-N. The full InChI is InChI=1S/C19H18N2O3/c1-22-18-4-3-14(12-17(18)19-23-9-2-10-24-19)11-16(13-20)15-5-7-21-8-6-15/h3-8,11-12,19H,2,9-10H2,1H3/b16-11-.
What are the key properties of (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile?
(E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile has a molecular weight of 322.36 g/mol, XLogP of 3.59, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1,3-dioxan-2-yl)-4-methoxyphenyl]-2-pyridin-4-ylprop-2-enenitrile is sourced from PubChem (CID 70232404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).