(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

C27H25NO5 — CID 108604740

About (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 108604740) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108604740
• Molecular Formula: C27H25NO5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.17
• IUPAC Name: (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2cccc(O)c2)cc1
• InChI: InChI=1S/C27H25NO5/c1-16(2)17-7-11-20(12-8-17)28-24(19-5-4-6-21(29)15-19)23(26(31)27(28)32)25(30)18-9-13-22(33-3)14-10-18/h4-16,24,29-30H,1-3H3/b25-23-
• InChIKey: ILANCFLIXAOZHU-BZZOAKBMSA-N
• XLogP: 5.15
• TPSA: 87.07 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

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 (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 108604740) is (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1ccc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(C)C)cc3)C2c2cccc(O)c2)cc1.

What is the InChIKey of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The InChIKey is ILANCFLIXAOZHU-BZZOAKBMSA-N. The full InChI is InChI=1S/C27H25NO5/c1-16(2)17-7-11-20(12-8-17)28-24(19-5-4-6-21(29)15-19)23(26(31)27(28)32)25(30)18-9-13-22(33-3)14-10-18/h4-16,24,29-30H,1-3H3/b25-23-.

What are the key properties of (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 5.15, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(4-methoxyphenyl)methylidene]-5-(3-hydroxyphenyl)-1-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108604740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).