3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid

C28H21F4NO4 — CID 11237570

IUPAC3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cc(F)cc(Oc3ccc(C(F)(F)F)cc3-c3ccccn3)c2)ccc1CCC(=O)O
InChIInChI=1S/C28H21F4NO4/c1-17-12-21(8-5-18(17)6-10-27(34)35)36-22-14-20(29)15-23(16-22)37-26-9-7-19(28(30,31)32)13-24(26)25-4-2-3-11-33-25/h2-5,7-9,11-16H,6,10H2,1H3,(H,34,35)
InChIKeyOODVYGZNOCQDEF-UHFFFAOYSA-N
MW511.47 g/mol
LogP7.82
Rot. Bonds8

About 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid

3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid (PubChem CID 11237570) has the molecular formula C28H21F4NO4 and a molecular weight of 511.47 g/mol. Its IUPAC name is 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid
PubChem CID11237570
Molecular FormulaC28H21F4NO4
Molecular Weight511.47 g/mol
Exact Mass511.14
IUPAC Name3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid
SMILESCc1cc(Oc2cc(F)cc(Oc3ccc(C(F)(F)F)cc3-c3ccccn3)c2)ccc1CCC(=O)O
InChIInChI=1S/C28H21F4NO4/c1-17-12-21(8-5-18(17)6-10-27(34)35)36-22-14-20(29)15-23(16-22)37-26-9-7-19(28(30,31)32)13-24(26)25-4-2-3-11-33-25/h2-5,7-9,11-16H,6,10H2,1H3,(H,34,35)
InChIKeyOODVYGZNOCQDEF-UHFFFAOYSA-N
XLogP7.82
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.47
LogP ≤ 57.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid with MolForge

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Related Compounds

2-[(1S)-5-(3-{4-[5-(trifluoromethyl)pyridin-2-yl]phenoxy}propoxy)-2,3-dihydro-1H-inden-1-yl]acetic acid
CID 16110444
4-{2-(2-Carboxy-ethyl)-3-[6-(3'-fluoro-5-pyridin-4-yl-biphenyl-3-yloxy)-hexyl]-phenoxy}-butyric acid
CID 25191879
4-(2-Cyano-5-(3-pyridylmethoxy)phenoxy)-4-(2-methylphenyl)butanoic acid
CID 22010149
(R)-4-[2-Cyano-5-(pyridin-3-ylmethoxy)-phenoxy]-4-o-tolyl-butyric acid
CID 10453733
3-(2-ethyl-4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)phenyl)propanoic acid
CID 11155087
3-(4-((R)-3-(4-ethyl-2-(pyridin-2-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11178006
(R)-3-(4-(3-(4-ethyl-2-(pyridin-4-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 11235859
3-(2-ethyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 11409173
3-(4-((R)-3-(4-ethyl-2-(pyridin-3-yl)phenoxy)butoxy)-2-methylphenyl)propanoic acid
CID 44439626
3-(2-methyl-4-((R)-3-(2-(pyridin-2-yl)-4-(trifluoromethyl)phenoxy)butoxy)phenyl)propanoic acid
CID 44439633
3-[4-[[3-[2,6-Dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid;hydrochloride
CID 57413374
3-Pyridin-4-yl-3-[4-[[3-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]propanoic acid
CID 68676271

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
The IUPAC name of 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid (CID 11237570) is 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid.
What is the SMILES notation for 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
The canonical SMILES for 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid is Cc1cc(Oc2cc(F)cc(Oc3ccc(C(F)(F)F)cc3-c3ccccn3)c2)ccc1CCC(=O)O.
What is the InChIKey of 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
The InChIKey is OODVYGZNOCQDEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H21F4NO4/c1-17-12-21(8-5-18(17)6-10-27(34)35)36-22-14-20(29)15-23(16-22)37-26-9-7-19(28(30,31)32)13-24(26)25-4-2-3-11-33-25/h2-5,7-9,11-16H,6,10H2,1H3,(H,34,35).
What are the key properties of 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid?
3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid has a molecular weight of 511.47 g/mol, XLogP of 7.82, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[3-fluoro-5-[2-pyridin-2-yl-4-(trifluoromethyl)phenoxy]phenoxy]-2-methylphenyl]propanoic acid is sourced from PubChem (CID 11237570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).