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

C27H27FN2O5 — CID 19111207

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

(5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19111207) has the molecular formula C27H27FN2O5 and a molecular weight of 478.52 g/mol. Its IUPAC name is (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19111207
• Molecular Formula: C27H27FN2O5
• Molecular Weight: 478.52 g/mol
• Exact Mass: 478.19
• IUPAC Name: (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O
• InChI: InChI=1S/C27H27FN2O5/c1-4-34-13-5-12-30-26(31)22(18(2)23(16-29)27(30)32)14-20-8-11-24(25(15-20)33-3)35-17-19-6-9-21(28)10-7-19/h6-11,14-15H,4-5,12-13,17H2,1-3H3/b22-14+
• InChIKey: CEYUKEHCOYQENU-HYARGMPZSA-N
• XLogP: 4.43
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.52
LogP ≤ 5	4.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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'}

Frequently Asked Questions

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

The IUPAC name of (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19111207) is (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccc(F)cc3)c(OC)c2)C1=O.

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

The InChIKey is CEYUKEHCOYQENU-HYARGMPZSA-N. The full InChI is InChI=1S/C27H27FN2O5/c1-4-34-13-5-12-30-26(31)22(18(2)23(16-29)27(30)32)14-20-8-11-24(25(15-20)33-3)35-17-19-6-9-21(28)10-7-19/h6-11,14-15H,4-5,12-13,17H2,1-3H3/b22-14+.

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

(5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 478.52 g/mol, XLogP of 4.43, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(3-ethoxypropyl)-5-[[4-[(4-fluorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19111207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).