(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

C25H32N2O5 — CID 19111340

IUPAC(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCOc1cc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)ccc1OCC(C)C
InChIInChI=1S/C25H32N2O5/c1-16(2)15-32-22-9-8-19(13-23(22)30-6)12-20-18(5)21(14-26)25(29)27(24(20)28)10-7-11-31-17(3)4/h8-9,12-13,16-17H,7,10-11,15H2,1-6H3/b20-12+
InChIKeyIZUVBPOEPYGEDL-UDWIEESQSA-N
MW440.54 g/mol
LogP4.14
Rot. Bonds10

About (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile

(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (PubChem CID 19111340) has the molecular formula C25H32N2O5 and a molecular weight of 440.54 g/mol. Its IUPAC name is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.

Molecular Properties

Compound Name(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
PubChem CID19111340
Molecular FormulaC25H32N2O5
Molecular Weight440.54 g/mol
Exact Mass440.23
IUPAC Name(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile
SMILESCOc1cc(/C=C2/C(=O)N(CCCOC(C)C)C(=O)C(C#N)=C2C)ccc1OCC(C)C
InChIInChI=1S/C25H32N2O5/c1-16(2)15-32-22-9-8-19(13-23(22)30-6)12-20-18(5)21(14-26)25(29)27(24(20)28)10-7-11-31-17(3)4/h8-9,12-13,16-17H,7,10-11,15H2,1-6H3/b20-12+
InChIKeyIZUVBPOEPYGEDL-UDWIEESQSA-N
XLogP4.14
TPSA88.86 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.54
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_pyridone_C(11)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The IUPAC name of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile (CID 19111340) is (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile.
What is the SMILES notation for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The canonical SMILES for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is COc1cc(/C=C2/C(=O)N(CCCOC(C)C)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-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
The InChIKey is IZUVBPOEPYGEDL-UDWIEESQSA-N. The full InChI is InChI=1S/C25H32N2O5/c1-16(2)15-32-22-9-8-19(13-23(22)30-6)12-20-18(5)21(14-26)25(29)27(24(20)28)10-7-11-31-17(3)4/h8-9,12-13,16-17H,7,10-11,15H2,1-6H3/b20-12+.
What are the key properties of (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile?
(5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile has a molecular weight of 440.54 g/mol, XLogP of 4.14, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (5E)-5-[[3-methoxy-4-(2-methylpropoxy)phenyl]methylidene]-4-methyl-2,6-dioxo-1-(3-propan-2-yloxypropyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).