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

C24H23F3O3 — CID 177111714

IUPACphenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
SMILESCC(C)(C#CC1CCCC1)Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F
InChIInChI=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
InChIKeyBULMUTPJXMGKIJ-UHFFFAOYSA-N
MW416.44 g/mol
LogP6.28
Rot. Bonds4

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 Namephenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
PubChem CID177111714
Molecular FormulaC24H23F3O3
Molecular Weight416.44 g/mol
Exact Mass416.16
IUPAC Namephenyl 3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-(trifluoromethyl)benzoate
SMILESCC(C)(C#CC1CCCC1)Oc1cc(C(=O)Oc2ccccc2)ccc1C(F)(F)F
InChIInChI=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
InChIKeyBULMUTPJXMGKIJ-UHFFFAOYSA-N
XLogP6.28
TPSA35.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500416.44
LogP ≤ 56.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyl)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177112139
phenyl 3-[2-(8-tricyclo[5.2.1.02,6]decanyloxy)propan-2-yloxy]-4-(trifluoromethyl)benzoate
CID 177111763
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
phenyl 3-(2-cyclohexylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111648
phenyl 3-(1-prop-1-en-2-ylcyclopentyl)oxy-4-(trifluoromethoxy)benzoate
CID 177111730
3-[2-(2,3-dihydro-1H-inden-1-yl)propan-2-yloxy]-4-(trifluoromethyl)benzoic acid
CID 170686261
phenyl 4-tert-butyl-3-methylbenzoate
CID 130395625
2-[3-(4-cyclohexyl-2-methylbut-3-yn-2-yl)oxy-4-fluorobenzoyl]oxyethanesulfonic acid
CID 177112105
[3-(4-cyclopentyl-2-methylbut-3-yn-2-yl)oxy-4-fluorophenyl]-diphenylsulfanium
CID 170523515
phenyl 3-(2-phenylbutan-2-yloxy)-4-(trifluoromethoxy)benzoate
CID 177111512
phenyl 4-fluoro-3-(2-phenylbutan-2-yloxy)benzoate
CID 177111606

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).