3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid

C22H21ClF2O3 — CID 162702658

IUPAC3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC2=C(c3ccc(Cl)c(F)c3)CCC2)c(F)cc1CCC(=O)O
InChIInChI=1S/C22H21ClF2O3/c1-13-9-21(20(25)10-14(13)6-8-22(26)27)28-12-16-3-2-4-17(16)15-5-7-18(23)19(24)11-15/h5,7,9-11H,2-4,6,8,12H2,1H3,(H,26,27)
InChIKeyIRINQSOYNJNEST-UHFFFAOYSA-N
MW406.86 g/mol
LogP5.96
Rot. Bonds7

About 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid

3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid (PubChem CID 162702658) has the molecular formula C22H21ClF2O3 and a molecular weight of 406.86 g/mol. Its IUPAC name is 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
PubChem CID162702658
Molecular FormulaC22H21ClF2O3
Molecular Weight406.86 g/mol
Exact Mass406.11
IUPAC Name3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid
SMILESCc1cc(OCC2=C(c3ccc(Cl)c(F)c3)CCC2)c(F)cc1CCC(=O)O
InChIInChI=1S/C22H21ClF2O3/c1-13-9-21(20(25)10-14(13)6-8-22(26)27)28-12-16-3-2-4-17(16)15-5-7-18(23)19(24)11-15/h5,7,9-11H,2-4,6,8,12H2,1H3,(H,26,27)
InChIKeyIRINQSOYNJNEST-UHFFFAOYSA-N
XLogP5.96
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.86
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid with MolForge

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Related Compounds

3-[5-fluoro-4-[[2-(3-fluoro-4-methylphenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 162702670
3-[5-fluoro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]-2-methylphenyl]propanoic acid
CID 139480362
3-[4-[(2-cyclopropylcyclopenten-1-yl)methoxy]-5-fluoro-2-methylphenyl]propanoic acid
CID 139480316
3-[2-chloro-4-[[2-(4-fluorophenyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 139480419
3-(4-chloro-5-fluoro-2-methylphenyl)propanoic acid
CID 84784993
3-[4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-3-(4-methylsulfanylbutyl)phenyl]propanoic acid
CID 139480331
3-[3,5-dibromo-4-[[2-(4-chlorophenyl)cyclopenten-1-yl]methoxy]-2-(trifluoromethyl)phenyl]propanoic acid
CID 162702575
3-[3,5-difluoro-4-[[2-(5-fluoro-6-methoxy-3-pyridinyl)cyclopenten-1-yl]methoxy]phenyl]propanoic acid
CID 162702535
4-[2,3-dimethyl-4-[[2-[4-(trifluoromethyl)phenyl]cyclopenten-1-yl]methoxy]phenyl]butan-2-one
CID 139480699
3-[4-[[2-(3-ethyl-4-methylphenyl)-5-fluoro-5-methylcyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139480260
3-[4-[[5,5-difluoro-2-(4-fluorophenyl)cyclohexen-1-yl]methoxy]-2,3-dimethylphenyl]propanoic acid
CID 139479820
ethyl 3-[4-[[2-(4-ethylphenyl)cyclopenten-1-yl]methoxy]-2,3-dimethylphenyl]propanoate
CID 153340325

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid (CID 162702658) is 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid is Cc1cc(OCC2=C(c3ccc(Cl)c(F)c3)CCC2)c(F)cc1CCC(=O)O.
What is the InChIKey of 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
The InChIKey is IRINQSOYNJNEST-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21ClF2O3/c1-13-9-21(20(25)10-14(13)6-8-22(26)27)28-12-16-3-2-4-17(16)15-5-7-18(23)19(24)11-15/h5,7,9-11H,2-4,6,8,12H2,1H3,(H,26,27).
What are the key properties of 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid?
3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid has a molecular weight of 406.86 g/mol, XLogP of 5.96, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[2-(4-chloro-3-fluorophenyl)cyclopenten-1-yl]methoxy]-5-fluoro-2-methylphenyl]propanoic acid is sourced from PubChem (CID 162702658), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).