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

C27H25NO5 — CID 108667808

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

(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108667808) has the molecular formula C27H25NO5 and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108667808
• Molecular Formula: C27H25NO5
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.17
• IUPAC Name: (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1c1ccc(OC(C)C)cc1
• InChI: InChI=1S/C27H25NO5/c1-17(2)33-20-15-13-19(14-16-20)28-24(21-11-7-8-12-22(21)32-3)23(26(30)27(28)31)25(29)18-9-5-4-6-10-18/h4-17,24,29H,1-3H3/b25-23-
• InChIKey: BLABRPWYSQZOTG-BZZOAKBMSA-N
• XLogP: 5.11
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.11
H-Bond Donors ≤ 5	1
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(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108667808) is (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is COc1ccccc1C1/C(=C(/O)c2ccccc2)C(=O)C(=O)N1c1ccc(OC(C)C)cc1.

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

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

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

(4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 5.11, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(phenyl)methylidene]-5-(2-methoxyphenyl)-1-(4-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108667808), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).