(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione

C28H23ClFNO5 — CID 108717781

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione (PubChem CID 108717781) has the molecular formula C28H23ClFNO5 and a molecular weight of 507.95 g/mol. Its IUPAC name is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
• PubChem CID: 108717781
• Molecular Formula: C28H23ClFNO5
• Molecular Weight: 507.95 g/mol
• Exact Mass: 507.12
• IUPAC Name: (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione
• SMILES: CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1
• InChI: InChI=1S/C28H23ClFNO5/c1-28(2,3)17-7-4-15(5-8-17)24-23(25(32)16-6-11-21-22(12-16)36-14-35-21)26(33)27(34)31(24)18-9-10-20(30)19(29)13-18/h4-13,24,32H,14H2,1-3H3/b25-23-
• InChIKey: VMBTUMWNQPFUGH-BZZOAKBMSA-N
• XLogP: 6.13
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	507.95
LogP ≤ 5	6.13
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione (CID 108717781) is (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione is CC(C)(C)c1ccc(C2/C(=C(/O)c3ccc4c(c3)OCO4)C(=O)C(=O)N2c2ccc(F)c(Cl)c2)cc1.

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

The InChIKey is VMBTUMWNQPFUGH-BZZOAKBMSA-N. The full InChI is InChI=1S/C28H23ClFNO5/c1-28(2,3)17-7-4-15(5-8-17)24-23(25(32)16-6-11-21-22(12-16)36-14-35-21)26(33)27(34)31(24)18-9-10-20(30)19(29)13-18/h4-13,24,32H,14H2,1-3H3/b25-23-.

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

(4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione has a molecular weight of 507.95 g/mol, XLogP of 6.13, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[1,3-benzodioxol-5-yl(hydroxy)methylidene]-5-(4-tert-butylphenyl)-1-(3-chloro-4-fluorophenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108717781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).