(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

C33H34FNO3 — CID 108719402

About (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione

(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (PubChem CID 108719402) has the molecular formula C33H34FNO3 and a molecular weight of 511.64 g/mol. Its IUPAC name is (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• PubChem CID: 108719402
• Molecular Formula: C33H34FNO3
• Molecular Weight: 511.64 g/mol
• Exact Mass: 511.25
• IUPAC Name: (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCc2ccc(F)cc2)cc1
• InChI: InChI=1S/C33H34FNO3/c1-33(2,3)26-14-12-23(13-15-26)29-28(30(36)25-11-10-22-6-4-5-7-24(22)20-25)31(37)32(38)35(29)19-18-21-8-16-27(34)17-9-21/h8-17,20,29,36H,4-7,18-19H2,1-3H3/b30-28-
• InChIKey: INRTUOWGRDDVIP-HYOGKJQXSA-N
• XLogP: 6.67
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	511.64
LogP ≤ 5	6.67
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)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione (CID 108719402) is (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2CCc2ccc(F)cc2)cc1.

What is the InChIKey of (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

The InChIKey is INRTUOWGRDDVIP-HYOGKJQXSA-N. The full InChI is InChI=1S/C33H34FNO3/c1-33(2,3)26-14-12-23(13-15-26)29-28(30(36)25-11-10-22-6-4-5-7-24(22)20-25)31(37)32(38)35(29)19-18-21-8-16-27(34)17-9-21/h8-17,20,29,36H,4-7,18-19H2,1-3H3/b30-28-.

What are the key properties of (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione?

(4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione has a molecular weight of 511.64 g/mol, XLogP of 6.67, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(4-tert-butylphenyl)-1-[2-(4-fluorophenyl)ethyl]-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]pyrrolidine-2,3-dione is sourced from PubChem (CID 108719402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).