(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C20H20N2O4 — CID 19109623

IUPAC(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESC=CCOc1ccc(/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C20H20N2O4/c1-5-9-26-17-8-7-14(11-18(17)25-4)10-15-13(3)16(12-21)20(24)22(6-2)19(15)23/h5,7-8,10-11H,1,6,9H2,2-4H3/b15-10+
InChIKeyOMTWFVAOLPOUQA-XNTDXEJSSA-N
MW352.39 g/mol
LogP2.87
Rot. Bonds6

About (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109623) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19109623
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESC=CCOc1ccc(/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1OC
InChIInChI=1S/C20H20N2O4/c1-5-9-26-17-8-7-14(11-18(17)25-4)10-15-13(3)16(12-21)20(24)22(6-2)19(15)23/h5,7-8,10-11H,1,6,9H2,2-4H3/b15-10+
InChIKeyOMTWFVAOLPOUQA-XNTDXEJSSA-N
XLogP2.87
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109623) is (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is C=CCOc1ccc(/C=C2/C(=O)N(CC)C(=O)C(C#N)=C2C)cc1OC.
What is the InChIKey of (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is OMTWFVAOLPOUQA-XNTDXEJSSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-5-9-26-17-8-7-14(11-18(17)25-4)10-15-13(3)16(12-21)20(24)22(6-2)19(15)23/h5,7-8,10-11H,1,6,9H2,2-4H3/b15-10+.
What are the key properties of (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 352.39 g/mol, XLogP of 2.87, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).