2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid

C24H26F2O6 — CID 90408604

IUPAC2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
SMILESCOc1cc(Oc2cc(F)cc(C34CCC(CCOCC(=O)O)(CC3)CO4)c2)ccc1F
InChIInChI=1S/C24H26F2O6/c1-29-21-13-18(2-3-20(21)26)32-19-11-16(10-17(25)12-19)24-6-4-23(5-7-24,15-31-24)8-9-30-14-22(27)28/h2-3,10-13H,4-9,14-15H2,1H3,(H,27,28)
InChIKeyZGARGCWAAJKWJM-UHFFFAOYSA-N
MW448.46 g/mol
LogP5.04
Rot. Bonds9

About 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid

2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid (PubChem CID 90408604) has the molecular formula C24H26F2O6 and a molecular weight of 448.46 g/mol. Its IUPAC name is 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
PubChem CID90408604
Molecular FormulaC24H26F2O6
Molecular Weight448.46 g/mol
Exact Mass448.17
IUPAC Name2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
SMILESCOc1cc(Oc2cc(F)cc(C34CCC(CCOCC(=O)O)(CC3)CO4)c2)ccc1F
InChIInChI=1S/C24H26F2O6/c1-29-21-13-18(2-3-20(21)26)32-19-11-16(10-17(25)12-19)24-6-4-23(5-7-24,15-31-24)8-9-30-14-22(27)28/h2-3,10-13H,4-9,14-15H2,1H3,(H,27,28)
InChIKeyZGARGCWAAJKWJM-UHFFFAOYSA-N
XLogP5.04
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.46
LogP ≤ 55.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid (CID 90408604) is 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid is COc1cc(Oc2cc(F)cc(C34CCC(CCOCC(=O)O)(CC3)CO4)c2)ccc1F.
What is the InChIKey of 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The InChIKey is ZGARGCWAAJKWJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26F2O6/c1-29-21-13-18(2-3-20(21)26)32-19-11-16(10-17(25)12-19)24-6-4-23(5-7-24,15-31-24)8-9-30-14-22(27)28/h2-3,10-13H,4-9,14-15H2,1H3,(H,27,28).
What are the key properties of 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid has a molecular weight of 448.46 g/mol, XLogP of 5.04, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-fluoro-5-(4-fluoro-3-methoxyphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid is sourced from PubChem (CID 90408604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).