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

C33H31NO3 — CID 108682971

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

(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108682971) has the molecular formula C33H31NO3 and a molecular weight of 489.62 g/mol. Its IUPAC name is (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108682971
• Molecular Formula: C33H31NO3
• Molecular Weight: 489.62 g/mol
• Exact Mass: 489.23
• IUPAC Name: (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C33H31NO3/c1-5-21-10-12-23(13-11-21)29-28(30(35)25-15-14-22-8-6-7-9-24(22)20-25)31(36)32(37)34(29)27-18-16-26(17-19-27)33(2,3)4/h6-20,29,35H,5H2,1-4H3/b30-28-
• InChIKey: LSCCQGNAKVXDFQ-HYOGKJQXSA-N
• XLogP: 7.33
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.62
LogP ≤ 5	7.33
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-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108682971) is (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CCc1ccc(C2/C(=C(/O)c3ccc4ccccc4c3)C(=O)C(=O)N2c2ccc(C(C)(C)C)cc2)cc1.

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

The InChIKey is LSCCQGNAKVXDFQ-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H31NO3/c1-5-21-10-12-23(13-11-21)29-28(30(35)25-15-14-22-8-6-7-9-24(22)20-25)31(36)32(37)34(29)27-18-16-26(17-19-27)33(2,3)4/h6-20,29,35H,5H2,1-4H3/b30-28-.

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

(4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 489.62 g/mol, XLogP of 7.33, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-(4-tert-butylphenyl)-5-(4-ethylphenyl)-4-[hydroxy(naphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108682971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).