(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile

C27H28N2O4 — CID 19112696

IUPAC(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1cc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)ccc1OCC(C)C
InChIInChI=1S/C27H28N2O4/c1-17(2)16-33-24-11-10-21(13-25(24)32-5)12-22-19(4)23(14-28)27(31)29(26(22)30)15-20-8-6-18(3)7-9-20/h6-13,17H,15-16H2,1-5H3/b22-12+
InChIKeyPHXQCTDSBJYYFA-WSDLNYQXSA-N
MW444.53 g/mol
LogP4.83
Rot. Bonds7

About (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112696) has the molecular formula C27H28N2O4 and a molecular weight of 444.53 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
PubChem CID19112696
Molecular FormulaC27H28N2O4
Molecular Weight444.53 g/mol
Exact Mass444.20
IUPAC Name(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
SMILESCOc1cc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)ccc1OCC(C)C
InChIInChI=1S/C27H28N2O4/c1-17(2)16-33-24-11-10-21(13-25(24)32-5)12-22-19(4)23(14-28)27(31)29(26(22)30)15-20-8-6-18(3)7-9-20/h6-13,17H,15-16H2,1-5H3/b22-12+
InChIKeyPHXQCTDSBJYYFA-WSDLNYQXSA-N
XLogP4.83
TPSA79.63 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-1,4-dimethyl-2,6-dioxopyridine-3-carbonitrile
CID 19109512
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
CID 19111340
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(1-phenylethyl)pyridine-3-carbonitrile
CID 19111854
(5E)-1-[(2-chlorophenyl)methyl]-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19113370
(5E)-5-[(3-ethoxy-4-prop-2-enoxyphenyl)methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19112966
2-[(5E)-3-cyano-5-[[3-methoxy-4-(3-methylbutoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-pyridinyl]ethyl acetate
CID 19113511
(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]-4-methyl-2,6-dioxo-1-prop-2-enylpyridine-3-carbonitrile
CID 19112115
(5E)-1-ethyl-5-[(3-methoxy-4-prop-2-enoxyphenyl)methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
CID 19109623
(5E)-5-[(2,4-dimethoxyphenyl)methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile
CID 19112659
(5E)-5-[(4-butoxy-3-methoxyphenyl)methylidene]-4-methyl-2,6-dioxo-1-pentylpyridine-3-carbonitrile
CID 19110042
(5E)-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxo-5-[(4-prop-2-enoxyphenyl)methylidene]pyridine-3-carbonitrile
CID 19112661

Frequently Asked Questions

What is the IUPAC name of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile (CID 19112696) is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is COc1cc(/C=C2/C(=O)N(Cc3ccc(C)cc3)C(=O)C(C#N)=C2C)ccc1OCC(C)C.
What is the InChIKey of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
The InChIKey is PHXQCTDSBJYYFA-WSDLNYQXSA-N. The full InChI is InChI=1S/C27H28N2O4/c1-17(2)16-33-24-11-10-21(13-25(24)32-5)12-22-19(4)23(14-28)27(31)29(26(22)30)15-20-8-6-18(3)7-9-20/h6-13,17H,15-16H2,1-5H3/b22-12+.
What are the key properties of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile?
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 444.53 g/mol, XLogP of 4.83, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-1-[(4-methylphenyl)methyl]-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).