(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

C26H31NO5 — CID 108621575

About (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione

(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108621575) has the molecular formula C26H31NO5 and a molecular weight of 437.54 g/mol. Its IUPAC name is (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108621575
• Molecular Formula: C26H31NO5
• Molecular Weight: 437.54 g/mol
• Exact Mass: 437.22
• IUPAC Name: (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)C1c1cccc(OC(C)C)c1
• InChI: InChI=1S/C26H31NO5/c1-6-7-13-27-23(18-9-8-10-20(15-18)32-16(2)3)22(25(29)26(27)30)24(28)19-11-12-21(31-5)17(4)14-19/h8-12,14-16,23,28H,6-7,13H2,1-5H3/b24-22+
• InChIKey: KFTLFCBOPRFXGR-ZNTNEXAZSA-N
• XLogP: 5.01
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.54
LogP ≤ 5	5.01
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 (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione (CID 108621575) is (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2ccc(OC)c(C)c2)C1c1cccc(OC(C)C)c1.

What is the InChIKey of (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is KFTLFCBOPRFXGR-ZNTNEXAZSA-N. The full InChI is InChI=1S/C26H31NO5/c1-6-7-13-27-23(18-9-8-10-20(15-18)32-16(2)3)22(25(29)26(27)30)24(28)19-11-12-21(31-5)17(4)14-19/h8-12,14-16,23,28H,6-7,13H2,1-5H3/b24-22+.

What are the key properties of (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 437.54 g/mol, XLogP of 5.01, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-butyl-4-[hydroxy-(4-methoxy-3-methylphenyl)methylidene]-5-(3-propan-2-yloxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108621575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).