2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid

C24H20F2O4 — CID 130365644

IUPAC2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1CC(c2ccc(-c3cc(Oc4cccc(F)c4)ccc3F)cc2)C1
InChIInChI=1S/C24H20F2O4/c25-18-2-1-3-19(12-18)30-20-8-9-23(26)22(13-20)16-6-4-15(5-7-16)17-10-21(11-17)29-14-24(27)28/h1-9,12-13,17,21H,10-11,14H2,(H,27,28)
InChIKeyBCUANOXPRXKRNP-UHFFFAOYSA-N
MW410.42 g/mol
LogP5.77
Rot. Bonds7

About 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid

2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 130365644) has the molecular formula C24H20F2O4 and a molecular weight of 410.42 g/mol. Its IUPAC name is 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID130365644
Molecular FormulaC24H20F2O4
Molecular Weight410.42 g/mol
Exact Mass410.13
IUPAC Name2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1CC(c2ccc(-c3cc(Oc4cccc(F)c4)ccc3F)cc2)C1
InChIInChI=1S/C24H20F2O4/c25-18-2-1-3-19(12-18)30-20-8-9-23(26)22(13-20)16-6-4-15(5-7-16)17-10-21(11-17)29-14-24(27)28/h1-9,12-13,17,21H,10-11,14H2,(H,27,28)
InChIKeyBCUANOXPRXKRNP-UHFFFAOYSA-N
XLogP5.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500410.42
LogP ≤ 55.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (CID 130365644) is 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is O=C(O)COC1CC(c2ccc(-c3cc(Oc4cccc(F)c4)ccc3F)cc2)C1.
What is the InChIKey of 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is BCUANOXPRXKRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20F2O4/c25-18-2-1-3-19(12-18)30-20-8-9-23(26)22(13-20)16-6-4-15(5-7-16)17-10-21(11-17)29-14-24(27)28/h1-9,12-13,17,21H,10-11,14H2,(H,27,28).
What are the key properties of 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 410.42 g/mol, XLogP of 5.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-fluoro-5-(3-fluorophenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 130365644), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).