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

C26H27FO5 — CID 157404165

IUPAC2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid
SMILESCOCOc1cc(C)c(-c2cccc(CCc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H27FO5/c1-17-11-22(32-16-30-3)12-18(2)26(17)21-6-4-5-19(13-21)7-8-20-9-10-24(23(27)14-20)31-15-25(28)29/h4-6,9-14H,7-8,15-16H2,1-3H3,(H,28,29)
InChIKeyBNNHEXIEFNTVAY-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.34
Rot. Bonds10

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

2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid (PubChem CID 157404165) has the molecular formula C26H27FO5 and a molecular weight of 438.50 g/mol. Its IUPAC name is 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid
PubChem CID157404165
Molecular FormulaC26H27FO5
Molecular Weight438.50 g/mol
Exact Mass438.18
IUPAC Name2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid
SMILESCOCOc1cc(C)c(-c2cccc(CCc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H27FO5/c1-17-11-22(32-16-30-3)12-18(2)26(17)21-6-4-5-19(13-21)7-8-20-9-10-24(23(27)14-20)31-15-25(28)29/h4-6,9-14H,7-8,15-16H2,1-3H3,(H,28,29)
InChIKeyBNNHEXIEFNTVAY-UHFFFAOYSA-N
XLogP5.34
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid with MolForge

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Related Compounds

2-[2-fluoro-4-[[3-[4-(3-hydroxypropoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
CID 122193972
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
2-[2-fluoro-4-[[3-[2-methyl-4-(3-methylsulfonylpropoxy)phenyl]phenyl]methylamino]phenoxy]acetic acid
CID 155550483
4-butyl-2-fluoro-1-(methoxymethoxy)benzene
CID 58718899
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
CID 159799247
2-[3-fluoro-4-(2-methoxyethoxy)phenyl]acetic acid
CID 154827727
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
methyl 2-[3,5-bis(methoxymethoxy)-2-[3-(3-oxobutyl)phenyl]phenyl]acetate
CID 69024587
methyl 3-[3-(2-fluoro-6-methoxyphenyl)phenyl]propanoate
CID 146186663
2-(5-ethyl-2-fluorophenoxy)acetic acid
CID 89304520
2-(2-fluoro-5-methoxyphenoxy)acetic acid
CID 84669223

Frequently Asked Questions

What is the IUPAC name of 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid (CID 157404165) is 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid is COCOc1cc(C)c(-c2cccc(CCc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid?
The InChIKey is BNNHEXIEFNTVAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO5/c1-17-11-22(32-16-30-3)12-18(2)26(17)21-6-4-5-19(13-21)7-8-20-9-10-24(23(27)14-20)31-15-25(28)29/h4-6,9-14H,7-8,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid?
2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid has a molecular weight of 438.50 g/mol, XLogP of 5.34, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[2-[3-[4-(methoxymethoxy)-2,6-dimethylphenyl]phenyl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 157404165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).