(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

C32H28N2O6 — CID 19112839

About (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (PubChem CID 19112839) has the molecular formula C32H28N2O6 and a molecular weight of 536.58 g/mol. Its IUPAC name is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

Molecular Properties

• Compound Name: (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• PubChem CID: 19112839
• Molecular Formula: C32H28N2O6
• Molecular Weight: 536.58 g/mol
• Exact Mass: 536.19
• IUPAC Name: (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile
• SMILES: CCOc1cc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)ccc1OCc1ccc(C)cc1
• InChI: InChI=1S/C32H28N2O6/c1-4-37-29-14-23(9-11-27(29)38-18-22-7-5-20(2)6-8-22)13-25-21(3)26(16-33)32(36)34(31(25)35)17-24-10-12-28-30(15-24)40-19-39-28/h5-15H,4,17-19H2,1-3H3/b25-13+
• InChIKey: SYVCWSITUQBRFO-DHRITJCHSA-N
• XLogP: 5.49
• TPSA: 98.09 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	536.58
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The IUPAC name of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile (CID 19112839) is (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile.

What is the SMILES notation for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The canonical SMILES for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is CCOc1cc(/C=C2/C(=O)N(Cc3ccc4c(c3)OCO4)C(=O)C(C#N)=C2C)ccc1OCc1ccc(C)cc1.

What is the InChIKey of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

The InChIKey is SYVCWSITUQBRFO-DHRITJCHSA-N. The full InChI is InChI=1S/C32H28N2O6/c1-4-37-29-14-23(9-11-27(29)38-18-22-7-5-20(2)6-8-22)13-25-21(3)26(16-33)32(36)34(31(25)35)17-24-10-12-28-30(15-24)40-19-39-28/h5-15H,4,17-19H2,1-3H3/b25-13+.

What are the key properties of (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile?

(5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile has a molecular weight of 536.58 g/mol, XLogP of 5.49, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for (5E)-1-(1,3-benzodioxol-5-ylmethyl)-5-[[3-ethoxy-4-[(4-methylphenyl)methoxy]phenyl]methylidene]-4-methyl-2,6-dioxopyridine-3-carbonitrile is sourced from PubChem (CID 19112839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).