4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

C31H30N2O6 — CID 108704683

About 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile

4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108704683) has the molecular formula C31H30N2O6 and a molecular weight of 526.59 g/mol. Its IUPAC name is 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108704683
• Molecular Formula: C31H30N2O6
• Molecular Weight: 526.59 g/mol
• Exact Mass: 526.21
• IUPAC Name: 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CCOc1cc(C2/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1OC
• InChI: InChI=1S/C31H30N2O6/c1-6-38-26-16-21(9-14-25(26)37-5)28-27(29(34)22-10-13-24(19(4)15-22)39-18(2)3)30(35)31(36)33(28)23-11-7-20(17-32)8-12-23/h7-16,18,28,34H,6H2,1-5H3/b29-27-
• InChIKey: VOLNQHYAQAUJPT-OHYPFYFLSA-N
• XLogP: 5.69
• TPSA: 109.09 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	526.59
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108704683) is 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCOc1cc(C2/C(=C(/O)c3ccc(OC(C)C)c(C)c3)C(=O)C(=O)N2c2ccc(C#N)cc2)ccc1OC.

What is the InChIKey of 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The InChIKey is VOLNQHYAQAUJPT-OHYPFYFLSA-N. The full InChI is InChI=1S/C31H30N2O6/c1-6-38-26-16-21(9-14-25(26)37-5)28-27(29(34)22-10-13-24(19(4)15-22)39-18(2)3)30(35)31(36)33(28)23-11-7-20(17-32)8-12-23/h7-16,18,28,34H,6H2,1-5H3/b29-27-.

What are the key properties of 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 526.59 g/mol, XLogP of 5.69, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-2-(3-ethoxy-4-methoxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108704683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).