(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

C30H22F3NO5 — CID 108607970

About (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione

(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (PubChem CID 108607970) has the molecular formula C30H22F3NO5 and a molecular weight of 533.50 g/mol. Its IUPAC name is (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108607970
• Molecular Formula: C30H22F3NO5
• Molecular Weight: 533.50 g/mol
• Exact Mass: 533.15
• IUPAC Name: (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccco2)ccc1OCc1ccccc1
• InChI: InChI=1S/C30H22F3NO5/c1-18-16-20(9-14-23(18)39-17-19-6-3-2-4-7-19)27(35)25-26(24-8-5-15-38-24)34(29(37)28(25)36)22-12-10-21(11-13-22)30(31,32)33/h2-16,26,35H,17H2,1H3/b27-25-
• InChIKey: BKIBBKATEVACQB-RFBIWTDZSA-N
• XLogP: 6.81
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.50
LogP ≤ 5	6.81
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)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione (CID 108607970) is (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is Cc1cc(/C(O)=C2/C(=O)C(=O)N(c3ccc(C(F)(F)F)cc3)C2c2ccco2)ccc1OCc1ccccc1.

What is the InChIKey of (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

The InChIKey is BKIBBKATEVACQB-RFBIWTDZSA-N. The full InChI is InChI=1S/C30H22F3NO5/c1-18-16-20(9-14-23(18)39-17-19-6-3-2-4-7-19)27(35)25-26(24-8-5-15-38-24)34(29(37)28(25)36)22-12-10-21(11-13-22)30(31,32)33/h2-16,26,35H,17H2,1H3/b27-25-.

What are the key properties of (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione?

(4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione has a molecular weight of 533.50 g/mol, XLogP of 6.81, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-5-(furan-2-yl)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-1-[4-(trifluoromethyl)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108607970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).