(5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C33H26N4O5 — CID 19112874

About (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112874) has the molecular formula C33H26N4O5 and a molecular weight of 558.59 g/mol. Its IUPAC name is (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112874
• Molecular Formula: C33H26N4O5
• Molecular Weight: 558.59 g/mol
• Exact Mass: 558.19
• IUPAC Name: (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)C2=O)cc1
• InChI: InChI=1S/C33H26N4O5/c1-21-27(32(38)36(33(39)28(21)18-34)19-22-8-11-26(40-2)12-9-22)16-24-20-37(25-6-4-3-5-7-25)35-31(24)23-10-13-29-30(17-23)42-15-14-41-29/h3-13,16-17,20H,14-15,19H2,1-2H3/b27-16+
• InChIKey: BKTZOYOTRWYOSY-JVWAILMASA-N
• XLogP: 5.11
• TPSA: 106.68 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.59
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112874) is (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is COc1ccc(CN2C(=O)C(C#N)=C(C)/C(=C\c3cn(-c4ccccc4)nc3-c3ccc4c(c3)OCCO4)C2=O)cc1.

What is the InChIKey of (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is BKTZOYOTRWYOSY-JVWAILMASA-N. The full InChI is InChI=1S/C33H26N4O5/c1-21-27(32(38)36(33(39)28(21)18-34)19-22-8-11-26(40-2)12-9-22)16-24-20-37(25-6-4-3-5-7-25)35-31(24)23-10-13-29-30(17-23)42-15-14-41-29/h3-13,16-17,20H,14-15,19H2,1-2H3/b27-16+.

What are the key properties of (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 558.59 g/mol, XLogP of 5.11, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]methylidene]-1-[(4-methoxyphenyl)methyl]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).