Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate

C₂₄H₂₃F₃O₃ — CID 177111714

About Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate

Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate (PubChem CID 177111714) has the molecular formula C₂₄H₂₃F₃O₃ and a molecular weight of 416.44 g/mol. Its IUPAC name is phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate.

Molecular Properties

• Compound Name: Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
• PubChem CID: 177111714
• Molecular Formula: C₂₄H₂₃F₃O₃
• Molecular Weight: 416.44 g/mol
• Exact Mass: 416.16
• IUPAC Name: phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
• SMILES: CC(C)(C#CC1CCCC1)Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F
• InChI: InChI=1S/C24H23F3O3/c1-23(2,15-14-17-8-6-7-9-17)30-21-16-18(12-13-20(21)24(25,26)27)22(28)29-19-10-4-3-5-11-19/h3-5,10-13,16-17H,6-9H2,1-2H3
• InChIKey: BULMUTPJXMGKIJ-UHFFFAOYSA-N
• XLogP: 6.28
• TPSA: 35.53 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	416.44
LogP ≤ 5	6.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate?

The IUPAC name of Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate (CID 177111714) is phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate.

What is the SMILES notation for Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate?

The canonical SMILES for Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate is CC(C)(C#CC1CCCC1)Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F.

What is the InChIKey of Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate?

The InChIKey is BULMUTPJXMGKIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O3/c1-23(2,15-14-17-8-6-7-9-17)30-21-16-18(12-13-20(21)24(25,26)27)22(28)29-19-10-4-3-5-11-19/h3-5,10-13,16-17H,6-9H2,1-2H3.

What are the key properties of Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate?

Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate has a molecular weight of 416.44 g/mol, XLogP of 6.28, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for Phenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate is sourced from PubChem (CID 177111714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 177111714 — identifiers, structure, computed properties (public domain)

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