(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

C29H31NO3 — CID 108620770

About (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108620770) has the molecular formula C29H31NO3 and a molecular weight of 441.57 g/mol. Its IUPAC name is (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108620770
• Molecular Formula: C29H31NO3
• Molecular Weight: 441.57 g/mol
• Exact Mass: 441.23
• IUPAC Name: (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C29H31NO3/c1-5-6-18-30-25(20-14-16-21(17-15-20)29(2,3)4)24(27(32)28(30)33)26(31)23-13-9-11-19-10-7-8-12-22(19)23/h7-17,25,31H,5-6,18H2,1-4H3/b26-24-
• InChIKey: JAHLFSMAZXZJFF-LCUIJRPUSA-N
• XLogP: 6.36
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	441.57
LogP ≤ 5	6.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

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)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione (CID 108620770) is (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is CCCCN1C(=O)C(=O)/C(=C(\O)c2cccc3ccccc23)C1c1ccc(C(C)(C)C)cc1.

What is the InChIKey of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is JAHLFSMAZXZJFF-LCUIJRPUSA-N. The full InChI is InChI=1S/C29H31NO3/c1-5-6-18-30-25(20-14-16-21(17-15-20)29(2,3)4)24(27(32)28(30)33)26(31)23-13-9-11-19-10-7-8-12-22(19)23/h7-17,25,31H,5-6,18H2,1-4H3/b26-24-.

What are the key properties of (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 441.57 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-butyl-5-(4-tert-butylphenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108620770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).