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

C31H24F3NO6 — CID 108685928

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

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685928) has the molecular formula C31H24F3NO6 and a molecular weight of 563.53 g/mol. Its IUPAC name is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685928
• Molecular Formula: C31H24F3NO6
• Molecular Weight: 563.53 g/mol
• Exact Mass: 563.16
• IUPAC Name: (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C31H24F3NO6/c1-18-16-21(9-15-24(18)39-17-20-6-4-3-5-7-20)28(36)26-27(25-14-8-19(2)40-25)35(30(38)29(26)37)22-10-12-23(13-11-22)41-31(32,33)34/h3-16,27,36H,17H2,1-2H3/b28-26-
• InChIKey: OWCQZBONCVVJDK-SGEDCAFJSA-N
• XLogP: 7.00
• TPSA: 89.21 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.53
LogP ≤ 5	7.00
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 (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108685928) is (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

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

The canonical SMILES for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc(OCc4ccccc4)c(C)c3)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)o1.

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

The InChIKey is OWCQZBONCVVJDK-SGEDCAFJSA-N. The full InChI is InChI=1S/C31H24F3NO6/c1-18-16-21(9-15-24(18)39-17-20-6-4-3-5-7-20)28(36)26-27(25-14-8-19(2)40-25)35(30(38)29(26)37)22-10-12-23(13-11-22)41-31(32,33)34/h3-16,27,36H,17H2,1-2H3/b28-26-.

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

(4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 563.53 g/mol, XLogP of 7.00, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy-(3-methyl-4-phenylmethoxyphenyl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).