(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

C26H18FNO3S — CID 108624732

About (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (PubChem CID 108624732) has the molecular formula C26H18FNO3S and a molecular weight of 443.50 g/mol. Its IUPAC name is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• PubChem CID: 108624732
• Molecular Formula: C26H18FNO3S
• Molecular Weight: 443.50 g/mol
• Exact Mass: 443.10
• IUPAC Name: (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione
• SMILES: O=C1C(=O)N(Cc2ccc(F)cc2)C(c2cccs2)/C1=C(/O)c1ccc2ccccc2c1
• InChI: InChI=1S/C26H18FNO3S/c27-20-11-7-16(8-12-20)15-28-23(21-6-3-13-32-21)22(25(30)26(28)31)24(29)19-10-9-17-4-1-2-5-18(17)14-19/h1-14,23,29H,15H2/b24-22-
• InChIKey: MFBHTAACBXVAMN-GYHWCHFESA-N
• XLogP: 5.66
• TPSA: 57.61 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.50
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The IUPAC name of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione (CID 108624732) is (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is O=C1C(=O)N(Cc2ccc(F)cc2)C(c2cccs2)/C1=C(/O)c1ccc2ccccc2c1.

What is the InChIKey of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

The InChIKey is MFBHTAACBXVAMN-GYHWCHFESA-N. The full InChI is InChI=1S/C26H18FNO3S/c27-20-11-7-16(8-12-20)15-28-23(21-6-3-13-32-21)22(25(30)26(28)31)24(29)19-10-9-17-4-1-2-5-18(17)14-19/h1-14,23,29H,15H2/b24-22-.

What are the key properties of (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione?

(4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione has a molecular weight of 443.50 g/mol, XLogP of 5.66, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-1-[(4-fluorophenyl)methyl]-4-[hydroxy(naphthalen-2-yl)methylidene]-5-thiophen-2-ylpyrrolidine-2,3-dione is sourced from PubChem (CID 108624732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).