(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

C30H24FNO6 — CID 108701998

About (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione

(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (PubChem CID 108701998) has the molecular formula C30H24FNO6 and a molecular weight of 513.52 g/mol. Its IUPAC name is (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• PubChem CID: 108701998
• Molecular Formula: C30H24FNO6
• Molecular Weight: 513.52 g/mol
• Exact Mass: 513.16
• IUPAC Name: (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione
• SMILES: COc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)cc2)cc(OC)c1OC
• InChI: InChI=1S/C30H24FNO6/c1-36-23-15-18(16-24(37-2)29(23)38-3)26-25(27(33)22-10-6-8-17-7-4-5-9-21(17)22)28(34)30(35)32(26)20-13-11-19(31)12-14-20/h4-16,26,33H,1-3H3/b27-25+
• InChIKey: YEUDVVSGJVSTGK-IMVLJIQESA-N
• XLogP: 5.63
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.52
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

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-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The IUPAC name of (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione (CID 108701998) is (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione.

What is the SMILES notation for (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The canonical SMILES for (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is COc1cc(C2/C(=C(\O)c3cccc4ccccc34)C(=O)C(=O)N2c2ccc(F)cc2)cc(OC)c1OC.

What is the InChIKey of (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

The InChIKey is YEUDVVSGJVSTGK-IMVLJIQESA-N. The full InChI is InChI=1S/C30H24FNO6/c1-36-23-15-18(16-24(37-2)29(23)38-3)26-25(27(33)22-10-6-8-17-7-4-5-9-21(17)22)28(34)30(35)32(26)20-13-11-19(31)12-14-20/h4-16,26,33H,1-3H3/b27-25+.

What are the key properties of (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione?

(4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione has a molecular weight of 513.52 g/mol, XLogP of 5.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4E)-1-(4-fluorophenyl)-4-[hydroxy(naphthalen-1-yl)methylidene]-5-(3,4,5-trimethoxyphenyl)pyrrolidine-2,3-dione is sourced from PubChem (CID 108701998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).