3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid

C24H32F2O3 — CID 139480830

IUPAC3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
SMILESCCC(F)(F)c1cc(OCC2=C(C3CCCC3)CCC2)cc(C)c1CCC(=O)O
InChIInChI=1S/C24H32F2O3/c1-3-24(25,26)22-14-19(13-16(2)20(22)11-12-23(27)28)29-15-18-9-6-10-21(18)17-7-4-5-8-17/h13-14,17H,3-12,15H2,1-2H3,(H,27,28)
InChIKeyWBOZPABYBVGDNL-UHFFFAOYSA-N
MW406.51 g/mol
LogP6.56
Rot. Bonds9

About 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid

3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid (PubChem CID 139480830) has the molecular formula C24H32F2O3 and a molecular weight of 406.51 g/mol. Its IUPAC name is 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
PubChem CID139480830
Molecular FormulaC24H32F2O3
Molecular Weight406.51 g/mol
Exact Mass406.23
IUPAC Name3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid
SMILESCCC(F)(F)c1cc(OCC2=C(C3CCCC3)CCC2)cc(C)c1CCC(=O)O
InChIInChI=1S/C24H32F2O3/c1-3-24(25,26)22-14-19(13-16(2)20(22)11-12-23(27)28)29-15-18-9-6-10-21(18)17-7-4-5-8-17/h13-14,17H,3-12,15H2,1-2H3,(H,27,28)
InChIKeyWBOZPABYBVGDNL-UHFFFAOYSA-N
XLogP6.56
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.51
LogP ≤ 56.56
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-cyclopentylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480413
3-[4-[(2-cyclopropylcyclopenten-1-yl)methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 139480316
3-[2-chloro-4-[(2-cyclobutylcyclopenten-1-yl)methoxy]phenyl]propanoic acid
CID 139480430
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-(1,1-difluoropropyl)phenyl]propanoic acid
CID 153340320
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-3-fluoro-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702531
3-[4-[[2-[(3-methylphenyl)methyl]cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702634
3-[4-[(4-cyclopentyl-3,6-dihydro-2H-pyran-5-yl)methoxy]phenyl]propanoic acid
CID 139476601
3-[5-[[4-cyclopentyl-3-(trifluoromethyl)phenyl]methoxy]-3-methyl-1H-indol-2-yl]propanoic acid
CID 146663402
3-[4-[(2-benzylcyclohexen-1-yl)methoxy]-2-[difluoro(phosphanyl)methyl]phenyl]propanoic acid
CID 139479921
3-[4-[[2-(2-bicyclo[3.1.0]hexanyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480433
3-[2-(1,1-difluoroethyl)-4-[[2-[(2-fluorophenyl)methyl]cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139479885

Frequently Asked Questions

What is the IUPAC name of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid (CID 139480830) is 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid is CCC(F)(F)c1cc(OCC2=C(C3CCCC3)CCC2)cc(C)c1CCC(=O)O.
What is the InChIKey of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid?
The InChIKey is WBOZPABYBVGDNL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32F2O3/c1-3-24(25,26)22-14-19(13-16(2)20(22)11-12-23(27)28)29-15-18-9-6-10-21(18)17-7-4-5-8-17/h13-14,17H,3-12,15H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid?
3-[4-[(2-cyclopentylcyclopenten-1-yl)methoxy]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid has a molecular weight of 406.51 g/mol, XLogP of 6.56, 9 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]-2-(1,1-difluoropropyl)-6-methylphenyl]propanoic acid is sourced from PubChem (CID 139480830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).