methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate

C33H32F3NO4 — CID 86629299

About methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate

methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate (PubChem CID 86629299) has the molecular formula C33H32F3NO4 and a molecular weight of 563.62 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
• PubChem CID: 86629299
• Molecular Formula: C33H32F3NO4
• Molecular Weight: 563.62 g/mol
• Exact Mass: 563.23
• IUPAC Name: methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN3CCCC3)cc2)c2ccc(C(F)(F)F)cc2)cc1C
• InChI: InChI=1S/C33H32F3NO4/c1-24-22-29(15-16-31(24)41-23-32(38)39-2)40-21-17-30(27-11-13-28(14-12-27)33(34,35)36)26-9-7-25(8-10-26)6-5-20-37-18-3-4-19-37/h7-17,22H,3-4,18-21,23H2,1-2H3/b30-17+
• InChIKey: PXYYWEQZKOQFPX-OCSSWDANSA-N
• XLogP: 6.52
• TPSA: 48.00 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	563.62
LogP ≤ 5	6.52
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-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

The IUPAC name of methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate (CID 86629299) is methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate is COC(=O)COc1ccc(OC/C=C(\c2ccc(C#CCN3CCCC3)cc2)c2ccc(C(F)(F)F)cc2)cc1C.

What is the InChIKey of methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

The InChIKey is PXYYWEQZKOQFPX-OCSSWDANSA-N. The full InChI is InChI=1S/C33H32F3NO4/c1-24-22-29(15-16-31(24)41-23-32(38)39-2)40-21-17-30(27-11-13-28(14-12-27)33(34,35)36)26-9-7-25(8-10-26)6-5-20-37-18-3-4-19-37/h7-17,22H,3-4,18-21,23H2,1-2H3/b30-17+.

What are the key properties of methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate?

methyl 2-[2-methyl-4-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate has a molecular weight of 563.62 g/mol, XLogP of 6.52, 9 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-[(E)-3-[4-(3-pyrrolidin-1-ylprop-1-ynyl)phenyl]-3-[4-(trifluoromethyl)phenyl]prop-2-enoxy]phenoxy]acetate is sourced from PubChem (CID 86629299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).