3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid

C23H23F3O3 — CID 139468182

IUPAC3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC1CCC(COc2ccc(CCC(=O)O)c(C(F)(F)F)c2)=C1c1ccccc1
InChIInChI=1S/C23H23F3O3/c1-15-7-8-18(22(15)17-5-3-2-4-6-17)14-29-19-11-9-16(10-12-21(27)28)20(13-19)23(24,25)26/h2-6,9,11,13,15H,7-8,10,12,14H2,1H3,(H,27,28)
InChIKeyBKBDFVDKNNKQHK-UHFFFAOYSA-N
MW404.43 g/mol
LogP5.99
Rot. Bonds7

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

3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (PubChem CID 139468182) has the molecular formula C23H23F3O3 and a molecular weight of 404.43 g/mol. Its IUPAC name is 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
PubChem CID139468182
Molecular FormulaC23H23F3O3
Molecular Weight404.43 g/mol
Exact Mass404.16
IUPAC Name3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
SMILESCC1CCC(COc2ccc(CCC(=O)O)c(C(F)(F)F)c2)=C1c1ccccc1
InChIInChI=1S/C23H23F3O3/c1-15-7-8-18(22(15)17-5-3-2-4-6-17)14-29-19-11-9-16(10-12-21(27)28)20(13-19)23(24,25)26/h2-6,9,11,13,15H,7-8,10,12,14H2,1H3,(H,27,28)
InChIKeyBKBDFVDKNNKQHK-UHFFFAOYSA-N
XLogP5.99
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.43
LogP ≤ 55.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 151684417
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320
3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139479885
3-[4-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 139477283
3-[4-hydroxy-2-(trifluoromethyl)phenyl]propanoic acid
CID 84697357
3-[4-[[2-(2-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(3-fluoro-2-methylpent-1-en-3-yl)phenyl]propanoic acid
CID 139480000
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
CID 139480051
3-[2-(1-fluoro-1-phosphanylethyl)-4-[[4-[[4-(trifluoromethoxy)phenyl]methyl]-3,6-dihydro-2H-pyran-5-yl]methoxy]phenyl]propanoic acid
CID 139477290
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The IUPAC name of 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid (CID 139468182) is 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is CC1CCC(COc2ccc(CCC(=O)O)c(C(F)(F)F)c2)=C1c1ccccc1.
What is the InChIKey of 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
The InChIKey is BKBDFVDKNNKQHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F3O3/c1-15-7-8-18(22(15)17-5-3-2-4-6-17)14-29-19-11-9-16(10-12-21(27)28)20(13-19)23(24,25)26/h2-6,9,11,13,15H,7-8,10,12,14H2,1H3,(H,27,28).
What are the key properties of 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid?
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid has a molecular weight of 404.43 g/mol, XLogP of 5.99, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid is sourced from PubChem (CID 139468182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).