(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile

C30H25ClN2O4 — CID 19111993

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (PubChem CID 19111993) has the molecular formula C30H25ClN2O4 and a molecular weight of 512.99 g/mol. Its IUPAC name is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• PubChem CID: 19111993
• Molecular Formula: C30H25ClN2O4
• Molecular Weight: 512.99 g/mol
• Exact Mass: 512.15
• IUPAC Name: (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile
• SMILES: COc1cc(/C=C2/C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(Cl)cc1
• InChI: InChI=1S/C30H25ClN2O4/c1-20-25(29(34)33(30(35)26(20)18-32)15-14-21-6-4-3-5-7-21)16-23-10-13-27(28(17-23)36-2)37-19-22-8-11-24(31)12-9-22/h3-13,16-17H,14-15,19H2,1-2H3/b25-16+
• InChIKey: MYFZBLCPEBNNCQ-PCLIKHOPSA-N
• XLogP: 5.76
• TPSA: 79.63 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.99
LogP ≤ 5	5.76
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]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile (CID 19111993) is (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is COc1cc(/C=C2/C(=O)N(CCc3ccccc3)C(=O)C(C#N)=C2C)ccc1OCc1ccc(Cl)cc1.

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

The InChIKey is MYFZBLCPEBNNCQ-PCLIKHOPSA-N. The full InChI is InChI=1S/C30H25ClN2O4/c1-20-25(29(34)33(30(35)26(20)18-32)15-14-21-6-4-3-5-7-21)16-23-10-13-27(28(17-23)36-2)37-19-22-8-11-24(31)12-9-22/h3-13,16-17H,14-15,19H2,1-2H3/b25-16+.

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

(5E)-5-[[4-[(4-chlorophenyl)methoxy]-3-methoxyphenyl]methylidene]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile has a molecular weight of 512.99 g/mol, XLogP of 5.76, 8 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]-4-methyl-2,6-dioxo-1-(2-phenylethyl)pyridine-3-carbonitrile is sourced from PubChem (CID 19111993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).