methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate

C25H24F3NO3 — CID 166811841

About methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate

methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate (PubChem CID 166811841) has the molecular formula C25H24F3NO3 and a molecular weight of 443.47 g/mol. Its IUPAC name is methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate.

Molecular Properties

• Compound Name: methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate
• PubChem CID: 166811841
• Molecular Formula: C25H24F3NO3
• Molecular Weight: 443.47 g/mol
• Exact Mass: 443.17
• IUPAC Name: methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate
• SMILES: C#Cc1cccc(/C(=C/CCC)C(=O)OC)c1CO/N=C(\C)c1cccc(C(F)(F)F)c1
• InChI: InChI=1S/C25H24F3NO3/c1-5-7-13-22(24(30)31-4)21-14-9-10-18(6-2)23(21)16-32-29-17(3)19-11-8-12-20(15-19)25(26,27)28/h2,8-15H,5,7,16H2,1,3-4H3/b22-13-,29-17+
• InChIKey: HKQCDPXXEMKPSU-DETRBIFQSA-N
• XLogP: 5.98
• TPSA: 47.89 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.47
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?

The IUPAC name of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate (CID 166811841) is methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate.

What is the SMILES notation for methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?

The canonical SMILES for methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate is C#Cc1cccc(/C(=C/CCC)C(=O)OC)c1CO/N=C(\C)c1cccc(C(F)(F)F)c1.

What is the InChIKey of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?

The InChIKey is HKQCDPXXEMKPSU-DETRBIFQSA-N. The full InChI is InChI=1S/C25H24F3NO3/c1-5-7-13-22(24(30)31-4)21-14-9-10-18(6-2)23(21)16-32-29-17(3)19-11-8-12-20(15-19)25(26,27)28/h2,8-15H,5,7,16H2,1,3-4H3/b22-13-,29-17+.

What are the key properties of methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate?

methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate has a molecular weight of 443.47 g/mol, XLogP of 5.98, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (Z)-2-[3-ethynyl-2-[[(E)-1-[3-(trifluoromethyl)phenyl]ethylideneamino]oxymethyl]phenyl]hex-2-enoate is sourced from PubChem (CID 166811841), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).