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

C30H28N2O6 — CID 108670648

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

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108670648) 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-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108670648
• 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-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c(OCC)c2)cc1C
• InChI: InChI=1S/C30H28N2O6/c1-4-14-38-24-13-9-21(15-18(24)3)28(34)26-27(20-8-12-23(33)25(16-20)37-5-2)32(30(36)29(26)35)22-10-6-19(17-31)7-11-22/h6-13,15-16,27,33-34H,4-5,14H2,1-3H3/b28-26-
• InChIKey: RVNPIFRKBRIXRX-SGEDCAFJSA-N
• XLogP: 5.39
• TPSA: 120.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	512.56
LogP ≤ 5	5.39
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-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108670648) is 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)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-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2ccc(O)c(OCC)c2)cc1C.

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

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

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

4-[(3Z)-2-(3-ethoxy-4-hydroxyphenyl)-3-[hydroxy-(3-methyl-4-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 512.56 g/mol, XLogP of 5.39, 8 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-propoxyphenyl)methylidene]-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108670648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).