(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C24H20N2O5 — CID 19112830

IUPAC(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C24H20N2O5/c1-3-29-18-7-4-16(5-8-18)10-19-15(2)20(12-25)24(28)26(23(19)27)13-17-6-9-21-22(11-17)31-14-30-21/h4-11H,3,13-14H2,1-2H3/b19-10+
InChIKeyCVPWLWXBXHHNIY-VXLYETTFSA-N
MW416.43 g/mol
LogP3.61
Rot. Bonds5

About (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112830) has the molecular formula C24H20N2O5 and a molecular weight of 416.43 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19112830
Molecular FormulaC24H20N2O5
Molecular Weight416.43 g/mol
Exact Mass416.14
IUPAC Name(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1
InChIInChI=1S/C24H20N2O5/c1-3-29-18-7-4-16(5-8-18)10-19-15(2)20(12-25)24(28)26(23(19)27)13-17-6-9-21-22(11-17)31-14-30-21/h4-11H,3,13-14H2,1-2H3/b19-10+
InChIKeyCVPWLWXBXHHNIY-VXLYETTFSA-N
XLogP3.61
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.43
LogP ≤ 53.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Analyze (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-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

Related Compounds

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112835
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112839
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112808
(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113112
(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile
CID 19112661
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[[3-(2-methyl-4-propoxyphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112736
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-4-methyl-5-[(3-naphthalen-2-yl-1-phenylpyrazol-4-yl)methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112716
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112966
(5E)-1-butyl-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109927
(5E)-5-[[4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110067
(5E)-5-[[3-ethoxy-4-[(4-fluorophenyl)methoxy]phenyl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112981
1-(1,3-benzodioxol-5-ylmethyl)-3-(4-ethoxyphenyl)-4-pyrrolidin-1-ylpyrrole-2,5-dione
CID 110546310

Frequently Asked Questions

What is the IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112830) is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1ccc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)cc1.
What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is CVPWLWXBXHHNIY-VXLYETTFSA-N. The full InChI is InChI=1S/C24H20N2O5/c1-3-29-18-7-4-16(5-8-18)10-19-15(2)20(12-25)24(28)26(23(19)27)13-17-6-9-21-22(11-17)31-14-30-21/h4-11H,3,13-14H2,1-2H3/b19-10+.
What are the key properties of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 416.43 g/mol, XLogP of 3.61, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[(4-ethoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).