(5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C25H23ClN2O3 — CID 19110493

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

(5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19110493) has the molecular formula C25H23ClN2O3 and a molecular weight of 434.92 g/mol. Its IUPAC name is (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19110493
• Molecular Formula: C25H23ClN2O3
• Molecular Weight: 434.92 g/mol
• Exact Mass: 434.14
• IUPAC Name: (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O
• InChI: InChI=1S/C25H23ClN2O3/c1-4-16(2)28-24(29)21(17(3)22(14-27)25(28)30)13-18-9-11-20(12-10-18)31-15-19-7-5-6-8-23(19)26/h5-13,16H,4,15H2,1-3H3/b21-13+
• InChIKey: IZZQFZKBFQAKEE-FYJGNVAPSA-N
• XLogP: 5.31
• TPSA: 70.40 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	434.92
LogP ≤ 5	5.31
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19110493) is (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

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

The canonical SMILES for (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCC(C)N1C(=O)C(C#N)=C(C)/C(=C\c2ccc(OCc3ccccc3Cl)cc2)C1=O.

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

The InChIKey is IZZQFZKBFQAKEE-FYJGNVAPSA-N. The full InChI is InChI=1S/C25H23ClN2O3/c1-4-16(2)28-24(29)21(17(3)22(14-27)25(28)30)13-18-9-11-20(12-10-18)31-15-19-7-5-6-8-23(19)26/h5-13,16H,4,15H2,1-3H3/b21-13+.

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

(5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 434.92 g/mol, XLogP of 5.31, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-butan-2-yl-5-[[4-[(2-chlorophenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19110493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).