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

C28H30N2O4 — CID 19109934

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

(5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19109934) has the molecular formula C28H30N2O4 and a molecular weight of 458.56 g/mol. Its IUPAC name is (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19109934
• Molecular Formula: C28H30N2O4
• Molecular Weight: 458.56 g/mol
• Exact Mass: 458.22
• IUPAC Name: (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C1=O
• InChI: InChI=1S/C28H30N2O4/c1-5-7-14-30-27(31)23(20(4)24(17-29)28(30)32)15-22-12-13-25(26(16-22)33-6-2)34-18-21-10-8-19(3)9-11-21/h8-13,15-16H,5-7,14,18H2,1-4H3/b23-15+
• InChIKey: JXTZTGBMIIUBGP-HZHRSRAPSA-N
• XLogP: 5.37
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.56
LogP ≤ 5	5.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19109934) is (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(C)cc3)c(OCC)c2)C1=O.

What is the InChIKey of (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is JXTZTGBMIIUBGP-HZHRSRAPSA-N. The full InChI is InChI=1S/C28H30N2O4/c1-5-7-14-30-27(31)23(20(4)24(17-29)28(30)32)15-22-12-13-25(26(16-22)33-6-2)34-18-21-10-8-19(3)9-11-21/h8-13,15-16H,5-7,14,18H2,1-4H3/b23-15+.

What are the key properties of (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 458.56 g/mol, XLogP of 5.37, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butyl-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19109934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).