4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

C23H27F2NO4 — CID 143435339

IUPAC4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESCC(F)(F)c1ccc(Oc2ccc(OCC3CCCN3CCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H27F2NO4/c1-23(24,25)17-6-8-20(9-7-17)30-21-12-10-19(11-13-21)29-16-18-4-2-14-26(18)15-3-5-22(27)28/h6-13,18H,2-5,14-16H2,1H3,(H,27,28)
InChIKeyUBKDMPZIXQIJOF-UHFFFAOYSA-N
MW419.47 g/mol
LogP5.30
Rot. Bonds10

About 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid

4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (PubChem CID 143435339) has the molecular formula C23H27F2NO4 and a molecular weight of 419.47 g/mol. Its IUPAC name is 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.

Molecular Properties

Compound Name4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
PubChem CID143435339
Molecular FormulaC23H27F2NO4
Molecular Weight419.47 g/mol
Exact Mass419.19
IUPAC Name4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
SMILESCC(F)(F)c1ccc(Oc2ccc(OCC3CCCN3CCCC(=O)O)cc2)cc1
InChIInChI=1S/C23H27F2NO4/c1-23(24,25)17-6-8-20(9-7-17)30-21-12-10-19(11-13-21)29-16-18-4-2-14-26(18)15-3-5-22(27)28/h6-13,18H,2-5,14-16H2,1H3,(H,27,28)
InChIKeyUBKDMPZIXQIJOF-UHFFFAOYSA-N
XLogP5.30
TPSA59.00 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500419.47
LogP ≤ 55.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid with MolForge

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Related Compounds

sodium;hydride;4-[(2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 162316515
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 44818987
4-[(2S)-2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;4-methylbenzenesulfonic acid
CID 71738348
4-[(2S)-2-[(4-benzylphenoxy)methyl]pyrrolidin-1-yl]butanoic acid
CID 42641719
3-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]propanoic acid
CID 68998465
4-[(2R)-2-[[4-[4-(1,3-oxazol-5-yl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752996
methyl 4-[2-[[4-(4-chlorophenoxy)phenoxy]methyl]pyrrolidin-1-yl]butanoate
CID 68999256
tert-butyl (2R)-2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001586
tert-butyl 2-[[4-[4-(trifluoromethyl)phenoxy]phenoxy]methyl]pyrrolidine-1-carboxylate
CID 69001590
tert-butyl 2-[(4-phenoxyphenoxy)methyl]pyrrolidine-1-carboxylate
CID 69003420
4-[2-[[4-[[4-(furan-2-yl)phenyl]methyl]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid;hydrochloride
CID 69000548
4-[(2S)-2-[[4-(5-benzylthiophen-2-yl)phenoxy]methyl]pyrrolidin-1-yl]butanoic acid
CID 59752876

Frequently Asked Questions

What is the IUPAC name of 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The IUPAC name of 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid (CID 143435339) is 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid.
What is the SMILES notation for 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The canonical SMILES for 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is CC(F)(F)c1ccc(Oc2ccc(OCC3CCCN3CCCC(=O)O)cc2)cc1.
What is the InChIKey of 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
The InChIKey is UBKDMPZIXQIJOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27F2NO4/c1-23(24,25)17-6-8-20(9-7-17)30-21-12-10-19(11-13-21)29-16-18-4-2-14-26(18)15-3-5-22(27)28/h6-13,18H,2-5,14-16H2,1H3,(H,27,28).
What are the key properties of 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid?
4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid has a molecular weight of 419.47 g/mol, XLogP of 5.30, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[[4-[4-(1,1-difluoroethyl)phenoxy]phenoxy]methyl]pyrrolidin-1-yl]butanoic acid is sourced from PubChem (CID 143435339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).