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

C28H27ClN2O4 — CID 19112415

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112415) has the molecular formula C28H27ClN2O4 and a molecular weight of 490.99 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112415
• Molecular Formula: C28H27ClN2O4
• Molecular Weight: 490.99 g/mol
• Exact Mass: 490.17
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C28H27ClN2O4/c1-18-23(27(32)31(28(33)24(18)16-30)22-6-4-3-5-7-22)14-20-10-13-25(26(15-20)34-2)35-17-19-8-11-21(29)12-9-19/h8-15,22H,3-7,17H2,1-2H3/b23-14+
• InChIKey: QLRNAGZAGZXIOR-OEAKJJBVSA-N
• XLogP: 5.85
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.99
LogP ≤ 5	5.85
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)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112415) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1cc(/C=C2/C(=O)N(C3CCCCC3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is QLRNAGZAGZXIOR-OEAKJJBVSA-N. The full InChI is InChI=1S/C28H27ClN2O4/c1-18-23(27(32)31(28(33)24(18)16-30)22-6-4-3-5-7-22)14-20-10-13-25(26(15-20)34-2)35-17-19-8-11-21(29)12-9-19/h8-15,22H,3-7,17H2,1-2H3/b23-14+.

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 490.99 g/mol, XLogP of 5.85, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-cyclohexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).