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

C27H33NO5 — CID 132717412

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (PubChem CID 132717412) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• PubChem CID: 132717412
• Molecular Formula: C27H33NO5
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.24
• IUPAC Name: 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(C(C)C)cc2)c1
• InChI: InChI=1S/C27H33NO5/c1-17(2)19-10-12-20(13-11-19)24-23(25(29)21-8-6-9-22(16-21)32-5)26(30)27(31)28(24)14-7-15-33-18(3)4/h6,8-13,16-18,24,29H,7,14-15H2,1-5H3
• InChIKey: HOFHHRAIOPSHRY-UHFFFAOYSA-N
• XLogP: 5.06
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.06
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': '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-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione?

The IUPAC name of 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione (CID 132717412) is 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is COc1cccc(C(O)=C2C(=O)C(=O)N(CCCOC(C)C)C2c2ccc(C(C)C)cc2)c1.

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

The InChIKey is HOFHHRAIOPSHRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-17(2)19-10-12-20(13-11-19)24-23(25(29)21-8-6-9-22(16-21)32-5)26(30)27(31)28(24)14-7-15-33-18(3)4/h6,8-13,16-18,24,29H,7,14-15H2,1-5H3.

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

4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione has a molecular weight of 451.56 g/mol, XLogP of 5.06, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[hydroxy-(3-methoxyphenyl)methylidene]-1-(3-propan-2-yloxypropyl)-5-(4-propan-2-ylphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 132717412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).