4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

C21H24N2O3 — CID 168586990

IUPAC4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESC=CCc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(OCC)c1OCCC
InChIInChI=1S/C21H24N2O3/c1-5-8-15-11-16(12-19(25-7-3)20(15)26-9-6-2)17-10-14(4)23-21(24)18(17)13-22/h5,10-12H,1,6-9H2,2-4H3,(H,23,24)
InChIKeyOCAJQLFUDSDHCR-UHFFFAOYSA-N
MW352.43 g/mol
LogP4.14
Rot. Bonds8

About 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile

4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (PubChem CID 168586990) has the molecular formula C21H24N2O3 and a molecular weight of 352.43 g/mol. Its IUPAC name is 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.

Molecular Properties

Compound Name4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
PubChem CID168586990
Molecular FormulaC21H24N2O3
Molecular Weight352.43 g/mol
Exact Mass352.18
IUPAC Name4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile
SMILESC=CCc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(OCC)c1OCCC
InChIInChI=1S/C21H24N2O3/c1-5-8-15-11-16(12-19(25-7-3)20(15)26-9-6-2)17-10-14(4)23-21(24)18(17)13-22/h5,10-12H,1,6-9H2,2-4H3,(H,23,24)
InChIKeyOCAJQLFUDSDHCR-UHFFFAOYSA-N
XLogP4.14
TPSA75.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.43
LogP ≤ 54.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The IUPAC name of 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile (CID 168586990) is 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile.
What is the SMILES notation for 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The canonical SMILES for 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is C=CCc1cc(-c2cc(C)[nH]c(=O)c2C#N)cc(OCC)c1OCCC.
What is the InChIKey of 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
The InChIKey is OCAJQLFUDSDHCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N2O3/c1-5-8-15-11-16(12-19(25-7-3)20(15)26-9-6-2)17-10-14(4)23-21(24)18(17)13-22/h5,10-12H,1,6-9H2,2-4H3,(H,23,24).
What are the key properties of 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile?
4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile has a molecular weight of 352.43 g/mol, XLogP of 4.14, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-ethoxy-5-prop-2-enyl-4-propoxyphenyl)-6-methyl-2-oxo-1H-pyridine-3-carbonitrile is sourced from PubChem (CID 168586990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).