3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid

C28H30FNO3 — CID 70828954

IUPAC3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCCC3c3ccccc3CF)cc2)cc1
InChIInChI=1S/C28H30FNO3/c29-18-24-4-1-2-5-26(24)27-6-3-17-30(27)19-22-7-9-23(10-8-22)20-33-25-14-11-21(12-15-25)13-16-28(31)32/h1-2,4-5,7-12,14-15,27H,3,6,13,16-20H2,(H,31,32)
InChIKeyXVEHHZTULXWGAZ-UHFFFAOYSA-N
MW447.55 g/mol
LogP6.09
Rot. Bonds10

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

3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (PubChem CID 70828954) has the molecular formula C28H30FNO3 and a molecular weight of 447.55 g/mol. Its IUPAC name is 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
PubChem CID70828954
Molecular FormulaC28H30FNO3
Molecular Weight447.55 g/mol
Exact Mass447.22
IUPAC Name3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(OCc2ccc(CN3CCCC3c3ccccc3CF)cc2)cc1
InChIInChI=1S/C28H30FNO3/c29-18-24-4-1-2-5-26(24)27-6-3-17-30(27)19-22-7-9-23(10-8-22)20-33-25-14-11-21(12-15-25)13-16-28(31)32/h1-2,4-5,7-12,14-15,27H,3,6,13,16-20H2,(H,31,32)
InChIKeyXVEHHZTULXWGAZ-UHFFFAOYSA-N
XLogP6.09
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.55
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[4-[[4-[[2-(2-phenylethyl)pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159958
3-[4-[(4-phenylphenyl)methoxy]phenyl]propanoic acid
CID 51349860
3-[3-[1-[2-(4-phenylmethoxyphenyl)acetyl]pyrrolidin-2-yl]-1,2-oxazol-5-yl]propanoic acid
CID 70105442
(2,2,2-trifluoroacetyl) 3-[4-[[4-[(2-propan-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoate
CID 87441405
[1-[(4-phenylmethoxyphenyl)methyl]piperidin-2-yl]methanol
CID 23961585
3-[6-(1-benzylpyrrolidin-2-yl)-2-methylpyrimidin-4-yl]propanoic acid
CID 132764003
3-[6-[1-[(2-fluorophenyl)methyl]pyrrolidin-2-yl]-2-pyridinyl]propanoic acid
CID 110258268
methyl 3-(4-phenylmethoxyphenyl)propanoate;3-(4-phenylmethoxyphenyl)propanoic acid
CID 161360857
3-[1-[[4-[(4-fluorophenyl)methoxy]phenyl]methyl]piperidin-3-yl]propanoic acid
CID 122101111
3-[4-[[4-[(4-phenylmethoxy-1-oxa-9-azaspiro[5.5]undecan-9-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 134130823
3-[4-[[4-[(3-pyrazin-2-ylpyrrolidin-1-yl)methyl]phenyl]methoxy]phenyl]propanoic acid
CID 23159946
[(2R)-1-[[4-[[3-(2-phenylethyl)phenoxy]methyl]phenyl]methyl]pyrrolidin-2-yl]methanol
CID 155535418

Frequently Asked Questions

What is the IUPAC name of 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid (CID 70828954) is 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is O=C(O)CCc1ccc(OCc2ccc(CN3CCCC3c3ccccc3CF)cc2)cc1.
What is the InChIKey of 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is XVEHHZTULXWGAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30FNO3/c29-18-24-4-1-2-5-26(24)27-6-3-17-30(27)19-22-7-9-23(10-8-22)20-33-25-14-11-21(12-15-25)13-16-28(31)32/h1-2,4-5,7-12,14-15,27H,3,6,13,16-20H2,(H,31,32).
What are the key properties of 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 447.55 g/mol, XLogP of 6.09, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[4-[[2-[2-(fluoromethyl)phenyl]pyrrolidin-1-yl]methyl]phenyl]methoxy]phenyl]propanoic acid is sourced from PubChem (CID 70828954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).