(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

C19H18N2O4 — CID 19112115

IUPAC(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C19H18N2O4/c1-5-8-21-18(22)14(12(2)15(11-20)19(21)23)9-13-6-7-16(24-3)17(10-13)25-4/h5-7,9-10H,1,8H2,2-4H3/b14-9+
InChIKeyGARQJGKKYLWRPW-NTEUORMPSA-N
MW338.36 g/mol
LogP2.48
Rot. Bonds5

About (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile

(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (PubChem CID 19112115) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
PubChem CID19112115
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
SMILESC=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OC)c(OC)c2)C1=O
InChIInChI=1S/C19H18N2O4/c1-5-8-21-18(22)14(12(2)15(11-20)19(21)23)9-13-6-7-16(24-3)17(10-13)25-4/h5-7,9-10H,1,8H2,2-4H3/b14-9+
InChIKeyGARQJGKKYLWRPW-NTEUORMPSA-N
XLogP2.48
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 52.48
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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Related Compounds

(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109623
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109496
3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113657
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111555
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-5-[(4-hexoxy-3-methoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110892
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-(2-methoxyethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19110905
(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-[(3,4-dimethoxyphenyl)methylidene]-1-prop-2-enyl-2-sulfanylidene-1,3-diazinane-4,6-dione
CID 2057457
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112545
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112696
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112966

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile (CID 19112115) is (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is C=CCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OC)c(OC)c2)C1=O.
What is the InChIKey of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
The InChIKey is GARQJGKKYLWRPW-NTEUORMPSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-5-8-21-18(22)14(12(2)15(11-20)19(21)23)9-13-6-7-16(24-3)17(10-13)25-4/h5-7,9-10H,1,8H2,2-4H3/b14-9+.
What are the key properties of (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile?
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile has a molecular weight of 338.36 g/mol, XLogP of 2.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile is sourced from PubChem (CID 19112115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).