methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate

C33H26F3NO4 — CID 91332689

About methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate

methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate (PubChem CID 91332689) has the molecular formula C33H26F3NO4 and a molecular weight of 557.57 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
• PubChem CID: 91332689
• Molecular Formula: C33H26F3NO4
• Molecular Weight: 557.57 g/mol
• Exact Mass: 557.18
• IUPAC Name: methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(OCC=C(c2ccc(C#Cc3ccccn3)cc2)c2ccc(C(F)(F)F)cc2)cc1C
• InChI: InChI=1S/C33H26F3NO4/c1-23-21-29(16-17-31(23)41-22-32(38)39-2)40-20-18-30(26-11-13-27(14-12-26)33(34,35)36)25-9-6-24(7-10-25)8-15-28-5-3-4-19-37-28/h3-7,9-14,16-19,21H,20,22H2,1-2H3
• InChIKey: DMZCZULSBHQQJG-UHFFFAOYSA-N
• XLogP: 6.87
• TPSA: 57.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.57
LogP ≤ 5	6.87
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

The IUPAC name of methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate (CID 91332689) is methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate is COC(=O)COc1ccc(OCC=C(c2ccc(C#Cc3ccccn3)cc2)c2ccc(C(F)(F)F)cc2)cc1C.

What is the InChIKey of methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

The InChIKey is DMZCZULSBHQQJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H26F3NO4/c1-23-21-29(16-17-31(23)41-22-32(38)39-2)40-20-18-30(26-11-13-27(14-12-26)33(34,35)36)25-9-6-24(7-10-25)8-15-28-5-3-4-19-37-28/h3-7,9-14,16-19,21H,20,22H2,1-2H3.

What are the key properties of methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate has a molecular weight of 557.57 g/mol, XLogP of 6.87, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methyl-4-[3-[4-(2-pyridin-2-ylethynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate is sourced from PubChem (CID 91332689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).