3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid

C20H17F3O5 — CID 170685941

IUPAC3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid
SMILESO=C(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17F3O5/c21-20(22,23)15-9-8-13(17(24)25)12-16(15)27-18(26)28-19(10-4-5-11-19)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,24,25)
InChIKeyMHAYNLOEHUESQE-UHFFFAOYSA-N
MW394.35 g/mol
LogP5.39
Rot. Bonds4

About 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid

3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid (PubChem CID 170685941) has the molecular formula C20H17F3O5 and a molecular weight of 394.35 g/mol. Its IUPAC name is 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid.

Molecular Properties

Compound Name3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid
PubChem CID170685941
Molecular FormulaC20H17F3O5
Molecular Weight394.35 g/mol
Exact Mass394.10
IUPAC Name3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid
SMILESO=C(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1(c2ccccc2)CCCC1
InChIInChI=1S/C20H17F3O5/c21-20(22,23)15-9-8-13(17(24)25)12-16(15)27-18(26)28-19(10-4-5-11-19)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,24,25)
InChIKeyMHAYNLOEHUESQE-UHFFFAOYSA-N
XLogP5.39
TPSA72.83 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.35
LogP ≤ 55.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(1-phenylcyclohexyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686319
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoic acid
CID 170686045
2-morpholin-4-ylethyl 4-fluoro-3-(1-phenylcyclopentyl)oxycarbonyloxybenzoate
CID 171607901
2-(1-phenylcyclohexyl)oxycarbonylbenzoic acid
CID 69101523
3-[1-(2-phenylethynyl)cyclohexyl]oxy-4-(trifluoromethyl)benzoate
CID 170686022
phenyl 3-(1-tert-butylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111177
phenyl 3-(1-ethenylcyclohexyl)oxy-4-(trifluoromethyl)benzoate
CID 177111339
4-[1-(2-sulfanylacetyl)oxycyclopentyl]benzoic acid
CID 168744688
3-(1-methoxycyclopentyl)benzoic acid
CID 115031955
3-(1-ethenylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686044
3-(1-propan-2-ylcyclopentyl)oxy-4-(trifluoromethyl)benzoate
CID 170686014
1-(1-phenylcyclopentyl)oxycarbonylcyclopentane-1-carboxylic acid
CID 170443105

Frequently Asked Questions

What is the IUPAC name of 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid?
The IUPAC name of 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid (CID 170685941) is 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid.
What is the SMILES notation for 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid?
The canonical SMILES for 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid is O=C(Oc1cc(C(=O)O)ccc1C(F)(F)F)OC1(c2ccccc2)CCCC1.
What is the InChIKey of 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid?
The InChIKey is MHAYNLOEHUESQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3O5/c21-20(22,23)15-9-8-13(17(24)25)12-16(15)27-18(26)28-19(10-4-5-11-19)14-6-2-1-3-7-14/h1-3,6-9,12H,4-5,10-11H2,(H,24,25).
What are the key properties of 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid?
3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid has a molecular weight of 394.35 g/mol, XLogP of 5.39, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1-phenylcyclopentyl)oxycarbonyloxy-4-(trifluoromethyl)benzoic acid is sourced from PubChem (CID 170685941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).