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

C30H28N2O6 — CID 108670646

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

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670646) has the molecular formula C30H28N2O6 and a molecular weight of 512.56 g/mol. Its IUPAC name is 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-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-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108670646
• Molecular Formula: C30H28N2O6
• Molecular Weight: 512.56 g/mol
• Exact Mass: 512.19
• IUPAC Name: 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-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)ccc1O
• InChI: InChI=1S/C30H28N2O6/c1-5-37-25-15-20(8-12-23(25)33)27-26(28(34)21-9-13-24(18(4)14-21)38-17(2)3)29(35)30(36)32(27)22-10-6-19(16-31)7-11-22/h6-15,17,27,33-34H,5H2,1-4H3/b28-26-
• InChIKey: SVGKOXKNHRRWFB-SGEDCAFJSA-N
• XLogP: 5.38
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	2
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-hydroxyphenyl)-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-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670646) is 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-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-hydroxyphenyl)-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-hydroxyphenyl)-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)ccc1O.

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

The InChIKey is SVGKOXKNHRRWFB-SGEDCAFJSA-N. The full InChI is InChI=1S/C30H28N2O6/c1-5-37-25-15-20(8-12-23(25)33)27-26(28(34)21-9-13-24(18(4)14-21)38-17(2)3)29(35)30(36)32(27)22-10-6-19(16-31)7-11-22/h6-15,17,27,33-34H,5H2,1-4H3/b28-26-.

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

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 512.56 g/mol, XLogP of 5.38, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propan-2-yloxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670646), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).