(5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C26H25FN2O4 — CID 19110503

About (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110503) has the molecular formula C26H25FN2O4 and a molecular weight of 448.49 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110503
• Molecular Formula: C26H25FN2O4
• Molecular Weight: 448.49 g/mol
• Exact Mass: 448.18
• IUPAC Name: (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C26H25FN2O4/c1-5-16(2)29-25(30)21(17(3)22(14-28)26(29)31)12-19-8-11-23(24(13-19)32-4)33-15-18-6-9-20(27)10-7-18/h6-13,16H,5,15H2,1-4H3/b21-12+
• InChIKey: RCJISSJMJNRJIA-CIAFOILYSA-N
• XLogP: 4.80
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.49
LogP ≤ 5	4.80
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-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110503) is (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O.

What is the InChIKey of (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is RCJISSJMJNRJIA-CIAFOILYSA-N. The full InChI is InChI=1S/C26H25FN2O4/c1-5-16(2)29-25(30)21(17(3)22(14-28)26(29)31)12-19-8-11-23(24(13-19)32-4)33-15-18-6-9-20(27)10-7-18/h6-13,16H,5,15H2,1-4H3/b21-12+.

What are the key properties of (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 448.49 g/mol, XLogP of 4.80, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butan-2-yl-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).