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

C29H26N2O5 — CID 108605255

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

4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (PubChem CID 108605255) has the molecular formula C29H26N2O5 and a molecular weight of 482.54 g/mol. Its IUPAC name is 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

Molecular Properties

• Compound Name: 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
• PubChem CID: 108605255
• Molecular Formula: C29H26N2O5
• Molecular Weight: 482.54 g/mol
• Exact Mass: 482.18
• IUPAC Name: 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile
• SMILES: CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C29H26N2O5/c1-2-3-4-16-36-24-14-10-20(11-15-24)27(33)25-26(21-6-5-7-23(32)17-21)31(29(35)28(25)34)22-12-8-19(18-30)9-13-22/h5-15,17,26,32-33H,2-4,16H2,1H3/b27-25-
• InChIKey: DRTOFDIXTPOURR-RFBIWTDZSA-N
• XLogP: 5.46
• TPSA: 110.86 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	482.54
LogP ≤ 5	5.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The IUPAC name of 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile (CID 108605255) is 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile.

What is the SMILES notation for 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile?

The canonical SMILES for 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is CCCCCOc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C#N)cc3)C2c2cccc(O)c2)cc1.

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

The InChIKey is DRTOFDIXTPOURR-RFBIWTDZSA-N. The full InChI is InChI=1S/C29H26N2O5/c1-2-3-4-16-36-24-14-10-20(11-15-24)27(33)25-26(21-6-5-7-23(32)17-21)31(29(35)28(25)34)22-12-8-19(18-30)9-13-22/h5-15,17,26,32-33H,2-4,16H2,1H3/b27-25-.

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

4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile has a molecular weight of 482.54 g/mol, XLogP of 5.46, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(3Z)-3-[hydroxy-(4-pentoxyphenyl)methylidene]-2-(3-hydroxyphenyl)-4,5-dioxopyrrolidin-1-yl]benzonitrile is sourced from PubChem (CID 108605255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).