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

C24H27FO5 — CID 86279027

IUPAC2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
SMILESCc1cc(Oc2cccc(C34CCC(CCOCC(=O)O)(CC3)OC4)c2)ccc1F
InChIInChI=1S/C24H27FO5/c1-17-13-20(5-6-21(17)25)30-19-4-2-3-18(14-19)23-7-9-24(10-8-23,29-16-23)11-12-28-15-22(26)27/h2-6,13-14H,7-12,15-16H2,1H3,(H,26,27)
InChIKeyGNBBEARUKWDVGQ-UHFFFAOYSA-N
MW414.47 g/mol
LogP5.00
Rot. Bonds8

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

2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid (PubChem CID 86279027) has the molecular formula C24H27FO5 and a molecular weight of 414.47 g/mol. Its IUPAC name is 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
PubChem CID86279027
Molecular FormulaC24H27FO5
Molecular Weight414.47 g/mol
Exact Mass414.18
IUPAC Name2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid
SMILESCc1cc(Oc2cccc(C34CCC(CCOCC(=O)O)(CC3)OC4)c2)ccc1F
InChIInChI=1S/C24H27FO5/c1-17-13-20(5-6-21(17)25)30-19-4-2-3-18(14-19)23-7-9-24(10-8-23,29-16-23)11-12-28-15-22(26)27/h2-6,13-14H,7-12,15-16H2,1H3,(H,26,27)
InChIKeyGNBBEARUKWDVGQ-UHFFFAOYSA-N
XLogP5.00
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.47
LogP ≤ 55.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid (CID 86279027) is 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid is Cc1cc(Oc2cccc(C34CCC(CCOCC(=O)O)(CC3)OC4)c2)ccc1F.
What is the InChIKey of 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
The InChIKey is GNBBEARUKWDVGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO5/c1-17-13-20(5-6-21(17)25)30-19-4-2-3-18(14-19)23-7-9-24(10-8-23,29-16-23)11-12-28-15-22(26)27/h2-6,13-14H,7-12,15-16H2,1H3,(H,26,27).
What are the key properties of 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid?
2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid has a molecular weight of 414.47 g/mol, XLogP of 5.00, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(4-fluoro-3-methylphenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-1-yl]ethoxy]acetic acid is sourced from PubChem (CID 86279027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).