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

C32H29FN2O5 — CID 19113131

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

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19113131) has the molecular formula C32H29FN2O5 and a molecular weight of 540.59 g/mol. Its IUPAC name is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19113131
• Molecular Formula: C32H29FN2O5
• Molecular Weight: 540.59 g/mol
• Exact Mass: 540.21
• IUPAC Name: (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOc1cc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1F
• InChI: InChI=1S/C32H29FN2O5/c1-4-39-30-18-23(11-14-29(30)40-20-24-7-5-6-8-28(24)33)17-26-21(2)27(19-34)32(37)35(31(26)36)16-15-22-9-12-25(38-3)13-10-22/h5-14,17-18H,4,15-16,20H2,1-3H3/b26-17+
• InChIKey: RWAJQPBXLCGWPD-YZSQISJMSA-N
• XLogP: 5.65
• TPSA: 88.86 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.59
LogP ≤ 5	5.65
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': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19113131) is (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1cc(/C=C2/C(=O)N(CCc3ccc(OC)cc3)C(=O)C(C#N)=C2C)ccc1OCc1ccccc1F.

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

The InChIKey is RWAJQPBXLCGWPD-YZSQISJMSA-N. The full InChI is InChI=1S/C32H29FN2O5/c1-4-39-30-18-23(11-14-29(30)40-20-24-7-5-6-8-28(24)33)17-26-21(2)27(19-34)32(37)35(31(26)36)16-15-22-9-12-25(38-3)13-10-22/h5-14,17-18H,4,15-16,20H2,1-3H3/b26-17+.

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

(5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 540.59 g/mol, XLogP of 5.65, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-ethoxy-4-[(2-fluorophenyl)methoxy]phenyl]methylidene]-1-[2-(4-methoxyphenyl)ethyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19113131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).