3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

C22H18Br2ClF3O3 — CID 162702575

IUPAC3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCC2=C(c3ccc(Cl)cc3)CCC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C22H18Br2ClF3O3/c23-17-10-13(6-9-18(29)30)19(22(26,27)28)20(24)21(17)31-11-14-2-1-3-16(14)12-4-7-15(25)8-5-12/h4-5,7-8,10H,1-3,6,9,11H2,(H,29,30)
InChIKeyQRLGMYQKPRQFCA-UHFFFAOYSA-N
MW582.64 g/mol
LogP7.92
Rot. Bonds7

About 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 162702575) has the molecular formula C22H18Br2ClF3O3 and a molecular weight of 582.64 g/mol. Its IUPAC name is 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID162702575
Molecular FormulaC22H18Br2ClF3O3
Molecular Weight582.64 g/mol
Exact Mass579.93
IUPAC Name3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESO=C(O)CCc1cc(Br)c(OCC2=C(c3ccc(Cl)cc3)CCC2)c(Br)c1C(F)(F)F
InChIInChI=1S/C22H18Br2ClF3O3/c23-17-10-13(6-9-18(29)30)19(22(26,27)28)20(24)21(17)31-11-14-2-1-3-16(14)12-4-7-15(25)8-5-12/h4-5,7-8,10H,1-3,6,9,11H2,(H,29,30)
InChIKeyQRLGMYQKPRQFCA-UHFFFAOYSA-N
XLogP7.92
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.64
LogP ≤ 57.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 162702575) is 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is O=C(O)CCc1cc(Br)c(OCC2=C(c3ccc(Cl)cc3)CCC2)c(Br)c1C(F)(F)F.
What is the InChIKey of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is QRLGMYQKPRQFCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18Br2ClF3O3/c23-17-10-13(6-9-18(29)30)19(22(26,27)28)20(24)21(17)31-11-14-2-1-3-16(14)12-4-7-15(25)8-5-12/h4-5,7-8,10H,1-3,6,9,11H2,(H,29,30).
What are the key properties of 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 582.64 g/mol, XLogP of 7.92, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 162702575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).