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

C23H24F2O5 — CID 90408995

IUPAC2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(Oc4ccc(F)c(F)c4)c3)(CC1)OC2
InChIInChI=1S/C23H24F2O5/c24-19-5-4-18(13-20(19)25)30-17-3-1-2-16(12-17)23-8-6-22(7-9-23,15-29-23)10-11-28-14-21(26)27/h1-5,12-13H,6-11,14-15H2,(H,26,27)
InChIKeyICQSYYWSBRTDEX-UHFFFAOYSA-N
MW418.44 g/mol
LogP5.03
Rot. Bonds8

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

2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid (PubChem CID 90408995) has the molecular formula C23H24F2O5 and a molecular weight of 418.44 g/mol. Its IUPAC name is 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
PubChem CID90408995
Molecular FormulaC23H24F2O5
Molecular Weight418.44 g/mol
Exact Mass418.16
IUPAC Name2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid
SMILESO=C(O)COCCC12CCC(c3cccc(Oc4ccc(F)c(F)c4)c3)(CC1)OC2
InChIInChI=1S/C23H24F2O5/c24-19-5-4-18(13-20(19)25)30-17-3-1-2-16(12-17)23-8-6-22(7-9-23,15-29-23)10-11-28-14-21(26)27/h1-5,12-13H,6-11,14-15H2,(H,26,27)
InChIKeyICQSYYWSBRTDEX-UHFFFAOYSA-N
XLogP5.03
TPSA64.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.44
LogP ≤ 55.03
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-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid (CID 90408995) is 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid is O=C(O)COCCC12CCC(c3cccc(Oc4ccc(F)c(F)c4)c3)(CC1)OC2.
What is the InChIKey of 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
The InChIKey is ICQSYYWSBRTDEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24F2O5/c24-19-5-4-18(13-20(19)25)30-17-3-1-2-16(12-17)23-8-6-22(7-9-23,15-29-23)10-11-28-14-21(26)27/h1-5,12-13H,6-11,14-15H2,(H,26,27).
What are the key properties of 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid?
2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid has a molecular weight of 418.44 g/mol, XLogP of 5.03, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[1-[3-(3,4-difluorophenoxy)phenyl]-2-oxabicyclo[2.2.2]octan-4-yl]ethoxy]acetic acid is sourced from PubChem (CID 90408995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).