(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

C27H22F3NO5 — CID 108685887

About (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (PubChem CID 108685887) has the molecular formula C27H22F3NO5 and a molecular weight of 497.47 g/mol. Its IUPAC name is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

Molecular Properties

• Compound Name: (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• PubChem CID: 108685887
• Molecular Formula: C27H22F3NO5
• Molecular Weight: 497.47 g/mol
• Exact Mass: 497.15
• IUPAC Name: (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione
• SMILES: Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)o1
• InChI: InChI=1S/C27H22F3NO5/c1-15-6-13-21(35-15)23-22(24(32)18-8-7-16-4-2-3-5-17(16)14-18)25(33)26(34)31(23)19-9-11-20(12-10-19)36-27(28,29)30/h6-14,23,32H,2-5H2,1H3/b24-22-
• InChIKey: SXFHOFPYHFCQOR-GYHWCHFESA-N
• XLogP: 5.99
• TPSA: 79.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.47
LogP ≤ 5	5.99
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-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The IUPAC name of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione (CID 108685887) is (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione.

What is the SMILES notation for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The canonical SMILES for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is Cc1ccc(C2/C(=C(/O)c3ccc4c(c3)CCCC4)C(=O)C(=O)N2c2ccc(OC(F)(F)F)cc2)o1.

What is the InChIKey of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

The InChIKey is SXFHOFPYHFCQOR-GYHWCHFESA-N. The full InChI is InChI=1S/C27H22F3NO5/c1-15-6-13-21(35-15)23-22(24(32)18-8-7-16-4-2-3-5-17(16)14-18)25(33)26(34)31(23)19-9-11-20(12-10-19)36-27(28,29)30/h6-14,23,32H,2-5H2,1H3/b24-22-.

What are the key properties of (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione?

(4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione has a molecular weight of 497.47 g/mol, XLogP of 5.99, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (4Z)-4-[hydroxy(5,6,7,8-tetrahydronaphthalen-2-yl)methylidene]-5-(5-methylfuran-2-yl)-1-[4-(trifluoromethoxy)phenyl]pyrrolidine-2,3-dione is sourced from PubChem (CID 108685887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).