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

C30H39NO4 — CID 108620750

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

(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108620750) has the molecular formula C30H39NO4 and a molecular weight of 477.65 g/mol. Its IUPAC name is (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108620750
• Molecular Formula: C30H39NO4
• Molecular Weight: 477.65 g/mol
• Exact Mass: 477.29
• IUPAC Name: (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C30H39NO4/c1-9-10-15-31-26(20-11-13-21(14-12-20)30(5,6)7)25(28(33)29(31)34)27(32)23-17-22(18(2)3)24(35-8)16-19(23)4/h11-14,16-18,26,32H,9-10,15H2,1-8H3/b27-25+
• InChIKey: FULDGWRKGKZGEO-IMVLJIQESA-N
• XLogP: 6.65
• TPSA: 66.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	477.65
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione (CID 108620750) is (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(/O)c2cc(C(C)C)c(OC)cc2C)C1c1ccc(C(C)(C)C)cc1.

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

The InChIKey is FULDGWRKGKZGEO-IMVLJIQESA-N. The full InChI is InChI=1S/C30H39NO4/c1-9-10-15-31-26(20-11-13-21(14-12-20)30(5,6)7)25(28(33)29(31)34)27(32)23-17-22(18(2)3)24(35-8)16-19(23)4/h11-14,16-18,26,32H,9-10,15H2,1-8H3/b27-25+.

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

(4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 477.65 g/mol, XLogP of 6.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy-(4-methoxy-2-methyl-5-propan-2-ylphenyl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108620750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).