(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

C25H20F3NO4 — CID 21374178

About (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one

(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (PubChem CID 21374178) has the molecular formula C25H20F3NO4 and a molecular weight of 455.43 g/mol. Its IUPAC name is (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

Molecular Properties

• Compound Name: (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• PubChem CID: 21374178
• Molecular Formula: C25H20F3NO4
• Molecular Weight: 455.43 g/mol
• Exact Mass: 455.13
• IUPAC Name: (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one
• SMILES: COc1ccccc1OCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1
• InChI: InChI=1S/C25H20F3NO4/c1-31-22-4-2-3-5-23(22)33-13-12-32-18-9-6-16(7-10-18)14-20-19-11-8-17(25(26,27)28)15-21(19)29-24(20)30/h2-11,14-15H,12-13H2,1H3,(H,29,30)/b20-14+
• InChIKey: VKDNIHMAGVPCLG-XSFVSMFZSA-N
• XLogP: 5.66
• TPSA: 56.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.43
LogP ≤ 5	5.66
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The IUPAC name of (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one (CID 21374178) is (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one.

What is the SMILES notation for (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The canonical SMILES for (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is COc1ccccc1OCCOc1ccc(/C=C2/C(=O)Nc3cc(C(F)(F)F)ccc32)cc1.

What is the InChIKey of (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

The InChIKey is VKDNIHMAGVPCLG-XSFVSMFZSA-N. The full InChI is InChI=1S/C25H20F3NO4/c1-31-22-4-2-3-5-23(22)33-13-12-32-18-9-6-16(7-10-18)14-20-19-11-8-17(25(26,27)28)15-21(19)29-24(20)30/h2-11,14-15H,12-13H2,1H3,(H,29,30)/b20-14+.

What are the key properties of (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one?

(3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one has a molecular weight of 455.43 g/mol, XLogP of 5.66, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (3E)-3-[[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]methylidene]-6-(trifluoromethyl)-1H-indol-2-one is sourced from PubChem (CID 21374178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).