3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid

C24H27FO4 — CID 78425909

IUPAC3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESO=C(O)CCC12CCC(OCc3cc(F)cc(Oc4ccccc4)c3)(CC1)CC2
InChIInChI=1S/C24H27FO4/c25-19-14-18(15-21(16-19)29-20-4-2-1-3-5-20)17-28-24-11-8-23(9-12-24,10-13-24)7-6-22(26)27/h1-5,14-16H,6-13,17H2,(H,26,27)
InChIKeyZGDCARWLVHETLD-UHFFFAOYSA-N
MW398.47 g/mol
LogP6.09
Rot. Bonds8

About 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid

3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid (PubChem CID 78425909) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
PubChem CID78425909
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid
SMILESO=C(O)CCC12CCC(OCc3cc(F)cc(Oc4ccccc4)c3)(CC1)CC2
InChIInChI=1S/C24H27FO4/c25-19-14-18(15-21(16-19)29-20-4-2-1-3-5-20)17-28-24-11-8-23(9-12-24,10-13-24)7-6-22(26)27/h1-5,14-16H,6-13,17H2,(H,26,27)
InChIKeyZGDCARWLVHETLD-UHFFFAOYSA-N
XLogP6.09
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 56.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The IUPAC name of 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid (CID 78425909) is 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid.
What is the SMILES notation for 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The canonical SMILES for 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid is O=C(O)CCC12CCC(OCc3cc(F)cc(Oc4ccccc4)c3)(CC1)CC2.
What is the InChIKey of 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
The InChIKey is ZGDCARWLVHETLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO4/c25-19-14-18(15-21(16-19)29-20-4-2-1-3-5-20)17-28-24-11-8-23(9-12-24,10-13-24)7-6-22(26)27/h1-5,14-16H,6-13,17H2,(H,26,27).
What are the key properties of 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid?
3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid has a molecular weight of 398.47 g/mol, XLogP of 6.09, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[(3-fluoro-5-phenoxyphenyl)methoxy]-1-bicyclo[2.2.2]octanyl]propanoic acid is sourced from PubChem (CID 78425909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).