(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione

C27H33NO6 — CID 108663957

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

(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108663957) has the molecular formula C27H33NO6 and a molecular weight of 467.56 g/mol. Its IUPAC name is (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108663957
• Molecular Formula: C27H33NO6
• Molecular Weight: 467.56 g/mol
• Exact Mass: 467.23
• IUPAC Name: (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(OC)c(O)c1
• InChI: InChI=1S/C27H33NO6/c1-7-8-11-28-24(17-9-10-21(33-5)20(29)13-17)23(26(31)27(28)32)25(30)19-14-18(15(2)3)22(34-6)12-16(19)4/h9-10,12-15,24,29-30H,7-8,11H2,1-6H3/b25-23+
• InChIKey: GQCPAEVTQKQTCD-WJTDDFOZSA-N
• XLogP: 5.06
• TPSA: 96.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	467.56
LogP ≤ 5	5.06
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': '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-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione (CID 108663957) is (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(OC)c(O)c1.

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

The InChIKey is GQCPAEVTQKQTCD-WJTDDFOZSA-N. The full InChI is InChI=1S/C27H33NO6/c1-7-8-11-28-24(17-9-10-21(33-5)20(29)13-17)23(26(31)27(28)32)25(30)19-14-18(15(2)3)22(34-6)12-16(19)4/h9-10,12-15,24,29-30H,7-8,11H2,1-6H3/b25-23+.

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

(4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 467.56 g/mol, XLogP of 5.06, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-butyl-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]-5-(3-hydroxy-4-methoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108663957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).