3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid

C24H25F3O3 — CID 139479885

IUPAC3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESCC(F)(F)c1cc(OCC2=C(Cc3ccccc3F)CCC2)ccc1CCC(=O)O
InChIInChI=1S/C24H25F3O3/c1-24(26,27)21-14-20(11-9-16(21)10-12-23(28)29)30-15-19-7-4-6-17(19)13-18-5-2-3-8-22(18)25/h2-3,5,8-9,11,14H,4,6-7,10,12-13,15H2,1H3,(H,28,29)
InChIKeyWAMIOXLTGUESCC-UHFFFAOYSA-N
MW418.46 g/mol
LogP6.06
Rot. Bonds9

About 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid

3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid (PubChem CID 139479885) has the molecular formula C24H25F3O3 and a molecular weight of 418.46 g/mol. Its IUPAC name is 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
PubChem CID139479885
Molecular FormulaC24H25F3O3
Molecular Weight418.46 g/mol
Exact Mass418.18
IUPAC Name3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
SMILESCC(F)(F)c1cc(OCC2=C(Cc3ccccc3F)CCC2)ccc1CCC(=O)O
InChIInChI=1S/C24H25F3O3/c1-24(26,27)21-14-20(11-9-16(21)10-12-23(28)29)30-15-19-7-4-6-17(19)13-18-5-2-3-8-22(18)25/h2-3,5,8-9,11,14H,4,6-7,10,12-13,15H2,1H3,(H,28,29)
InChIKeyWAMIOXLTGUESCC-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.46
LogP ≤ 56.06
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-[(4-benzyl-3,6-dihydro-2H-pyran-5-yl)methoxy]-2-(1,1-difluoroethyl)phenyl]propanoic acid
CID 139477283
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-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[4-[(3-methyl-2-phenylcyclopenten-1-yl)methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 139468182
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-(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-fluorophenyl)propanoic acid
CID 2063866
3-[4-[[5-(4-chlorophenyl)-3,6-dihydro-2H-pyran-4-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 151684417
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
3-[2-fluoro-5-(2,2,2-trifluoroethoxy)phenyl]propanoic acid
CID 155925880
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-methylphenyl]propanoic acid
CID 139480051

Frequently Asked Questions

What is the IUPAC name of 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid (CID 139479885) is 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid is CC(F)(F)c1cc(OCC2=C(Cc3ccccc3F)CCC2)ccc1CCC(=O)O.
What is the InChIKey of 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
The InChIKey is WAMIOXLTGUESCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25F3O3/c1-24(26,27)21-14-20(11-9-16(21)10-12-23(28)29)30-15-19-7-4-6-17(19)13-18-5-2-3-8-22(18)25/h2-3,5,8-9,11,14H,4,6-7,10,12-13,15H2,1H3,(H,28,29).
What are the key properties of 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid?
3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid has a molecular weight of 418.46 g/mol, XLogP of 6.06, 9 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 139479885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).