methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate

C35H30F3NO5 — CID 67157324

About methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate

methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate (PubChem CID 67157324) has the molecular formula C35H30F3NO5 and a molecular weight of 601.62 g/mol. Its IUPAC name is methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate.

Molecular Properties

• Compound Name: methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate
• PubChem CID: 67157324
• Molecular Formula: C35H30F3NO5
• Molecular Weight: 601.62 g/mol
• Exact Mass: 601.21
• IUPAC Name: methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate
• SMILES: COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCOCC3)cc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1C
• InChI: InChI=1S/C35H30F3NO5/c1-26-21-32(13-14-33(26)44-25-34(40)41-2)43-18-4-6-29-22-28(5-3-15-39-16-19-42-20-17-39)23-30(24-29)8-7-27-9-11-31(12-10-27)35(36,37)38/h9-14,21-24H,15-20,25H2,1-2H3
• InChIKey: VPWBKVROFOHZHK-UHFFFAOYSA-N
• XLogP: 5.08
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	601.62
LogP ≤ 5	5.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?

The IUPAC name of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate (CID 67157324) is methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate.

What is the SMILES notation for methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?

The canonical SMILES for methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate is COC(=O)COc1ccc(OCC#Cc2cc(C#CCN3CCOCC3)cc(C#Cc3ccc(C(F)(F)F)cc3)c2)cc1C.

What is the InChIKey of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?

The InChIKey is VPWBKVROFOHZHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H30F3NO5/c1-26-21-32(13-14-33(26)44-25-34(40)41-2)43-18-4-6-29-22-28(5-3-15-39-16-19-42-20-17-39)23-30(24-29)8-7-27-9-11-31(12-10-27)35(36,37)38/h9-14,21-24H,15-20,25H2,1-2H3.

What are the key properties of methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate?

methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate has a molecular weight of 601.62 g/mol, XLogP of 5.08, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[2-methyl-4-[3-[3-(3-morpholin-4-ylprop-1-ynyl)-5-[2-[4-(trifluoromethyl)phenyl]ethynyl]phenyl]prop-2-ynoxy]phenoxy]acetate is sourced from PubChem (CID 67157324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).