2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid

C23H21FO5 — CID 122193742

IUPAC2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid
SMILESCc1cc(O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C23H21FO5/c1-14-8-18(25)9-15(2)23(14)17-5-3-4-16(10-17)12-28-19-6-7-21(20(24)11-19)29-13-22(26)27/h3-11,25H,12-13H2,1-2H3,(H,26,27)
InChIKeyVTKCOTFVRNNOBG-UHFFFAOYSA-N
MW396.41 g/mol
LogP4.86
Rot. Bonds7

About 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid

2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid (PubChem CID 122193742) has the molecular formula C23H21FO5 and a molecular weight of 396.41 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid
PubChem CID122193742
Molecular FormulaC23H21FO5
Molecular Weight396.41 g/mol
Exact Mass396.14
IUPAC Name2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid
SMILESCc1cc(O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C23H21FO5/c1-14-8-18(25)9-15(2)23(14)17-5-3-4-16(10-17)12-28-19-6-7-21(20(24)11-19)29-13-22(26)27/h3-11,25H,12-13H2,1-2H3,(H,26,27)
InChIKeyVTKCOTFVRNNOBG-UHFFFAOYSA-N
XLogP4.86
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.41
LogP ≤ 54.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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Sobetirome
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GC-24
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2-[2-Fluoro-4-[[3-(2-methylphenyl)phenyl]methoxy]phenoxy]acetic acid
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[4-(4-Hydroxy-3-isopropyl-phenoxy)-3,5-dimethyl-phenoxy]-acetic acid
CID 10246057
(S)-2-Ethoxy-3-{4-[(Z)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321201
(S)-2-Ethoxy-3-{4-[(E)-3-(4-fluoro-phenyl)-3-phenyl-allyloxy]-phenyl}-propionic acid
CID 44321655
[4-[1-(4,4'-Dihydroxybenzhydrylidene)propyl]phenoxy]acetic acid
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2-Methyl-2-[4-(Naphthalen-1-Yl)phenoxy]propanoic Acid
CID 327338

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid (CID 122193742) is 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid is Cc1cc(O)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1.
What is the InChIKey of 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is VTKCOTFVRNNOBG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21FO5/c1-14-8-18(25)9-15(2)23(14)17-5-3-4-16(10-17)12-28-19-6-7-21(20(24)11-19)29-13-22(26)27/h3-11,25H,12-13H2,1-2H3,(H,26,27).
What are the key properties of 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid?
2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 396.41 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[3-(4-hydroxy-2,6-dimethylphenyl)phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 122193742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).