2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate

C36H31ClN4O6 — CID 19113752

About 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate

2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (PubChem CID 19113752) has the molecular formula C36H31ClN4O6 and a molecular weight of 651.12 g/mol. Its IUPAC name is 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate.

Molecular Properties

• Compound Name: 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• PubChem CID: 19113752
• Molecular Formula: C36H31ClN4O6
• Molecular Weight: 651.12 g/mol
• Exact Mass: 650.19
• IUPAC Name: 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate
• SMILES: CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)C1=O
• InChI: InChI=1S/C36H31ClN4O6/c1-24-31(35(43)40(36(44)32(24)21-38)15-16-45-17-18-46-25(2)42)20-28-22-41(29-11-4-3-5-12-29)39-34(28)26-10-8-13-30(19-26)47-23-27-9-6-7-14-33(27)37/h3-14,19-20,22H,15-18,23H2,1-2H3/b31-20+
• InChIKey: IVVRBZZXMRVUOK-AJBULDERSA-N
• XLogP: 5.94
• TPSA: 123.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	651.12
LogP ≤ 5	5.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

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 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The IUPAC name of 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate (CID 19113752) is 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate.

What is the SMILES notation for 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The canonical SMILES for 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is CC(=O)OCCOCCN1C(=O)C(C#N)=C(C)/C(=C\c2cn(-c3ccccc3)nc2-c2cccc(OCc3ccccc3Cl)c2)C1=O.

What is the InChIKey of 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

The InChIKey is IVVRBZZXMRVUOK-AJBULDERSA-N. The full InChI is InChI=1S/C36H31ClN4O6/c1-24-31(35(43)40(36(44)32(24)21-38)15-16-45-17-18-46-25(2)42)20-28-22-41(29-11-4-3-5-12-29)39-34(28)26-10-8-13-30(19-26)47-23-27-9-6-7-14-33(27)37/h3-14,19-20,22H,15-18,23H2,1-2H3/b31-20+.

What are the key properties of 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate?

2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate has a molecular weight of 651.12 g/mol, XLogP of 5.94, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-[(3E)-3-[[3-[3-[(2-chlorophenyl)methoxy]phenyl]-1-phenylpyrazol-4-yl]methylidene]-5-cyano-4-methyl-2,6-dioxo-1-pyridinyl]ethoxy]ethyl acetate is sourced from PubChem (CID 19113752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).