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

C26H27FO6 — CID 122193972

IUPAC2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C26H27FO6/c1-17-11-22(31-10-4-9-28)12-18(2)26(17)20-6-3-5-19(13-20)15-32-21-7-8-24(23(27)14-21)33-16-25(29)30/h3,5-8,11-14,28H,4,9-10,15-16H2,1-2H3,(H,29,30)
InChIKeyVODIBEKGROJAHQ-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.91
Rot. Bonds11

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

2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid (PubChem CID 122193972) has the molecular formula C26H27FO6 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
PubChem CID122193972
Molecular FormulaC26H27FO6
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1
InChIInChI=1S/C26H27FO6/c1-17-11-22(31-10-4-9-28)12-18(2)26(17)20-6-3-5-19(13-20)15-32-21-7-8-24(23(27)14-21)33-16-25(29)30/h3,5-8,11-14,28H,4,9-10,15-16H2,1-2H3,(H,29,30)
InChIKeyVODIBEKGROJAHQ-UHFFFAOYSA-N
XLogP4.91
TPSA85.22 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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

2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid
CID 157404165
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
5-[4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenyl]-1,2-thiazol-3-one
CID 123451038
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
ethyl 3-[4-[[3-[4-[2-[acetyl(ethyl)amino]ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoate
CID 58903168
ethyl 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoate
CID 51349730
2-[4-[(3-phenylphenyl)methoxy]phenoxy]acetic acid
CID 67146724
3-[(1S)-5-[[3-[2,6-dimethyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1H-inden-1-yl]prop-1-en-2-ol
CID 129156077
2-[2-fluoro-4-[[4-methyl-2-(4-methylphenyl)-1,3-thiazol-5-yl]methoxy]phenoxy]acetic acid
CID 155547595
2-[(3S)-6-[[3-[2,6-dimethyl-4-(3-methylsulfanylpropoxy)phenyl]phenyl]methoxy]-2,3-dihydro-1-benzofuran-3-yl]acetic acid
CID 163527218

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid (CID 122193972) is 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid is Cc1cc(OCCCO)cc(C)c1-c1cccc(COc2ccc(OCC(=O)O)c(F)c2)c1.
What is the InChIKey of 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is VODIBEKGROJAHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO6/c1-17-11-22(31-10-4-9-28)12-18(2)26(17)20-6-3-5-19(13-20)15-32-21-7-8-24(23(27)14-21)33-16-25(29)30/h3,5-8,11-14,28H,4,9-10,15-16H2,1-2H3,(H,29,30).
What are the key properties of 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 454.49 g/mol, XLogP of 4.91, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 122193972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).