3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

C21H24F4O3 — CID 162702531

IUPAC3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCCC3)CCC2)c(F)c1C(F)(F)F
InChIInChI=1S/C21H24F4O3/c22-20-17(10-8-14(9-11-18(26)27)19(20)21(23,24)25)28-12-15-6-3-7-16(15)13-4-1-2-5-13/h8,10,13H,1-7,9,11-12H2,(H,26,27)
InChIKeyANAIHPOHMYQABE-UHFFFAOYSA-N
MW400.41 g/mol
LogP5.91
Rot. Bonds7

About 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid

3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 162702531) has the molecular formula C21H24F4O3 and a molecular weight of 400.41 g/mol. Its IUPAC name is 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID162702531
Molecular FormulaC21H24F4O3
Molecular Weight400.41 g/mol
Exact Mass400.17
IUPAC Name3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCC2=C(C3CCCC3)CCC2)c(F)c1C(F)(F)F
InChIInChI=1S/C21H24F4O3/c22-20-17(10-8-14(9-11-18(26)27)19(20)21(23,24)25)28-12-15-6-3-7-16(15)13-4-1-2-5-13/h8,10,13H,1-7,9,11-12H2,(H,26,27)
InChIKeyANAIHPOHMYQABE-UHFFFAOYSA-N
XLogP5.91
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.41
LogP ≤ 55.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
CID 139480051
3-[4-[(2-cyclopropylcyclopenten-1-yl)methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 139480316
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
CID 139480830
3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
CID 139476601
3-[4-[(5-cyclopentyl-3,6-dihydro-2H-pyran-4-yl)methoxy]-6-methyl-6-(trifluoromethyl)cyclohexa-1,3-dien-1-yl]propanoic acid
CID 162613196
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
1-ethoxy-2-fluoro-4-[2-(4-propylcyclohexyl)ethyl]-3-(trifluoromethyl)benzene
CID 58953172
2-(4-cyclohexylphenyl)-1-[4-ethoxy-3-fluoro-2-(trifluoromethyl)phenyl]ethanone
CID 131991313
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702575
3-[5-fluoro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 139480362

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid (CID 162702531) is 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1ccc(OCC2=C(C3CCCC3)CCC2)c(F)c1C(F)(F)F.
What is the InChIKey of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is ANAIHPOHMYQABE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24F4O3/c22-20-17(10-8-14(9-11-18(26)27)19(20)21(23,24)25)28-12-15-6-3-7-16(15)13-4-1-2-5-13/h8,10,13H,1-7,9,11-12H2,(H,26,27).
What are the key properties of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 400.41 g/mol, XLogP of 5.91, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 162702531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).