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

C28H29ClN2O4 — CID 19110223

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

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110223) has the molecular formula C28H29ClN2O4 and a molecular weight of 493.00 g/mol. Its IUPAC name is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110223
• Molecular Formula: C28H29ClN2O4
• Molecular Weight: 493.00 g/mol
• Exact Mass: 492.18
• IUPAC Name: (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O
• InChI: InChI=1S/C28H29ClN2O4/c1-4-5-6-9-14-31-27(32)22(19(2)23(17-30)28(31)33)15-20-12-13-25(26(16-20)34-3)35-18-21-10-7-8-11-24(21)29/h7-8,10-13,15-16H,4-6,9,14,18H2,1-3H3/b22-15+
• InChIKey: XQEOZSOQAGJLEH-PXLXIMEGSA-N
• XLogP: 6.10
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.00
LogP ≤ 5	6.10
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': '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)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110223) is (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCCCCCN1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccccc3Cl)c(OC)c2)C1=O.

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

The InChIKey is XQEOZSOQAGJLEH-PXLXIMEGSA-N. The full InChI is InChI=1S/C28H29ClN2O4/c1-4-5-6-9-14-31-27(32)22(19(2)23(17-30)28(31)33)15-20-12-13-25(26(16-20)34-3)35-18-21-10-7-8-11-24(21)29/h7-8,10-13,15-16H,4-6,9,14,18H2,1-3H3/b22-15+.

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

(5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 493.00 g/mol, XLogP of 6.10, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[4-[(2-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-1-hexyl-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).