(2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

C25H23F6NO4 — CID 134815274

About (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one

(2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (PubChem CID 134815274) has the molecular formula C25H23F6NO4 and a molecular weight of 515.45 g/mol. Its IUPAC name is (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

Molecular Properties

• Compound Name: (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
• PubChem CID: 134815274
• Molecular Formula: C25H23F6NO4
• Molecular Weight: 515.45 g/mol
• Exact Mass: 515.15
• IUPAC Name: (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one
• SMILES: COc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1c(C(F)(F)F)cccc1C(F)(F)F)O2
• InChI: InChI=1S/C25H23F6NO4/c1-32-9-7-13(8-10-32)20-17(34-2)12-18(35-3)21-22(33)19(36-23(20)21)11-14-15(24(26,27)28)5-4-6-16(14)25(29,30)31/h4-6,11-13H,7-10H2,1-3H3/b19-11-
• InChIKey: QLJOVWJQEWRKRG-ODLFYWEKSA-N
• XLogP: 6.17
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	515.45
LogP ≤ 5	6.17
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?

The IUPAC name of (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one (CID 134815274) is (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one.

What is the SMILES notation for (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?

The canonical SMILES for (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is COc1cc(OC)c(C2CCN(C)CC2)c2c1C(=O)/C(=C/c1c(C(F)(F)F)cccc1C(F)(F)F)O2.

What is the InChIKey of (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?

The InChIKey is QLJOVWJQEWRKRG-ODLFYWEKSA-N. The full InChI is InChI=1S/C25H23F6NO4/c1-32-9-7-13(8-10-32)20-17(34-2)12-18(35-3)21-22(33)19(36-23(20)21)11-14-15(24(26,27)28)5-4-6-16(14)25(29,30)31/h4-6,11-13H,7-10H2,1-3H3/b19-11-.

What are the key properties of (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one?

(2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one has a molecular weight of 515.45 g/mol, XLogP of 6.17, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[[2,6-bis(trifluoromethyl)phenyl]methylidene]-4,6-dimethoxy-7-(1-methylpiperidin-4-yl)-1-benzofuran-3-one is sourced from PubChem (CID 134815274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).