2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid

C23H19F3O3 — CID 159799247

IUPAC2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2c(F)ccc(OCC(=O)O)c2F)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H19F3O3/c1-14-9-15(11-17(10-14)16-3-2-4-18(24)12-16)5-6-19-20(25)7-8-21(23(19)26)29-13-22(27)28/h2-4,7-12H,5-6,13H2,1H3,(H,27,28)
InChIKeyNJOQYNQUTPIUPL-UHFFFAOYSA-N
MW400.40 g/mol
LogP5.33
Rot. Bonds7

About 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid

2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid (PubChem CID 159799247) has the molecular formula C23H19F3O3 and a molecular weight of 400.40 g/mol. Its IUPAC name is 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
PubChem CID159799247
Molecular FormulaC23H19F3O3
Molecular Weight400.40 g/mol
Exact Mass400.13
IUPAC Name2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid
SMILESCc1cc(CCc2c(F)ccc(OCC(=O)O)c2F)cc(-c2cccc(F)c2)c1
InChIInChI=1S/C23H19F3O3/c1-14-9-15(11-17(10-14)16-3-2-4-18(24)12-16)5-6-19-20(25)7-8-21(23(19)26)29-13-22(27)28/h2-4,7-12H,5-6,13H2,1H3,(H,27,28)
InChIKeyNJOQYNQUTPIUPL-UHFFFAOYSA-N
XLogP5.33
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.40
LogP ≤ 55.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

2-[2-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-4-methylphenoxy]acetic acid
CID 71515837
2-[2,4-difluoro-3-[5-(3-fluorophenyl)-2-hydroxy-N-methylanilino]phenoxy]acetic acid
CID 89443599
2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethylamino]phenoxy]acetic acid
CID 89437098
ethyl 2-[2,4-difluoro-3-[[3-(3-fluorophenyl)phenyl]methylamino]phenoxy]acetate
CID 89444317
2-[2,4-difluoro-3-[[5-(3-fluorophenyl)-2-hydroxyphenyl]methylamino]phenoxy]acetic acid
CID 89443598
2-[2-ethyl-4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]phenoxy]acetic acid
CID 89444161
propan-2-yl 2-[3-[2-[3-(3-fluorophenyl)-5-hydroxyphenyl]ethyl]-2,4-dimethylphenoxy]acetate
CID 158968298
2-[3-[[2-chloro-5-(3-fluorophenyl)phenyl]methylamino]-2,4-difluorophenoxy]acetic acid
CID 89443417
2-[4-fluoro-3-[2-fluoro-5-(3-fluorophenyl)-N-methylanilino]-2,5-dimethylphenoxy]acetic acid
CID 71515990
2-[2,4-difluoro-3-[[2-fluoro-3-(3-fluorophenyl)-6-methylphenyl]methylamino]phenoxy]acetic acid;2-[2,4-difluoro-3-[(2-fluoro-5-phenylphenyl)methylamino]phenoxy]acetic acid
CID 89444021
2-[2,4-difluoro-3-[2-fluoro-3-(3-fluorophenyl)-5-methoxy-N-methylanilino]phenoxy]acetic acid
CID 89443874
propan-2-yl 2-[2,4-difluoro-3-[2-[2-fluoro-5-(3-fluorophenyl)phenyl]ethyl]-5-methylphenoxy]acetate
CID 147670995

Frequently Asked Questions

What is the IUPAC name of 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid?
The IUPAC name of 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid (CID 159799247) is 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid.
What is the SMILES notation for 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid?
The canonical SMILES for 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid is Cc1cc(CCc2c(F)ccc(OCC(=O)O)c2F)cc(-c2cccc(F)c2)c1.
What is the InChIKey of 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid?
The InChIKey is NJOQYNQUTPIUPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3O3/c1-14-9-15(11-17(10-14)16-3-2-4-18(24)12-16)5-6-19-20(25)7-8-21(23(19)26)29-13-22(27)28/h2-4,7-12H,5-6,13H2,1H3,(H,27,28).
What are the key properties of 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid?
2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid has a molecular weight of 400.40 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2,4-difluoro-3-[2-[3-(3-fluorophenyl)-5-methylphenyl]ethyl]phenoxy]acetic acid is sourced from PubChem (CID 159799247), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).