(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H27N3O4 — CID 19112545

IUPAC(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1OC
InChIInChI=1S/C26H27N3O4/c1-17-21(14-18-6-9-20(10-7-18)28(2)3)25(30)29(26(31)22(17)16-27)13-12-19-8-11-23(32-4)24(15-19)33-5/h6-11,14-15H,12-13H2,1-5H3/b21-14+
InChIKeyHCSJWOJMYXDWGP-KGENOOAVSA-N
MW445.52 g/mol
LogP3.60
Rot. Bonds7

About (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112545) has the molecular formula C26H27N3O4 and a molecular weight of 445.52 g/mol. Its IUPAC name is (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
PubChem CID19112545
Molecular FormulaC26H27N3O4
Molecular Weight445.52 g/mol
Exact Mass445.20
IUPAC Name(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1OC
InChIInChI=1S/C26H27N3O4/c1-17-21(14-18-6-9-20(10-7-18)28(2)3)25(30)29(26(31)22(17)16-27)13-12-19-8-11-23(32-4)24(15-19)33-5/h6-11,14-15H,12-13H2,1-5H3/b21-14+
InChIKeyHCSJWOJMYXDWGP-KGENOOAVSA-N
XLogP3.60
TPSA82.87 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.52
LogP ≤ 53.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(5E)-5-[(4-ethoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113112
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112115
(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19111993
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109496
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-methyl-5-[[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]methylidene]-2,6-dioxopyridine-3-carbonitrile
CID 19112443
3-[(5E)-3-cyano-5-[(3,4-dimethoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]propyl acetate
CID 19113657
(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
CID 19112002
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-2-methyl-4-[(4-methylphenyl)methylidene]-5-oxopyrrole-3-carboxylate
CID 94847039
(5E)-5-[(3-ethoxy-4-propoxyphenyl)methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113096
methyl (4Z)-1-[2-(3,4-dimethoxyphenyl)ethyl]-4-[(4-hydroxyphenyl)methylidene]-2-methyl-5-oxopyrrole-3-carboxylate
CID 2270378
(5E)-5-[(3,4-dimethoxyphenyl)methylidene]-1-(furan-2-ylmethyl)-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19111555

Frequently Asked Questions

What is the IUPAC name of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112545) is (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CCN2C(=O)C(C#N)=C(C)/C(=C\c3ccc(N(C)C)cc3)C2=O)cc1OC.
What is the InChIKey of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is HCSJWOJMYXDWGP-KGENOOAVSA-N. The full InChI is InChI=1S/C26H27N3O4/c1-17-21(14-18-6-9-20(10-7-18)28(2)3)25(30)29(26(31)22(17)16-27)13-12-19-8-11-23(32-4)24(15-19)33-5/h6-11,14-15H,12-13H2,1-5H3/b21-14+.
What are the key properties of (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?
(5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 445.52 g/mol, XLogP of 3.60, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-1-[2-(3,4-dimethoxyphenyl)ethyl]-5-[[4-(dimethylamino)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).