2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid

C25H21F3O4 — CID 130365576

IUPAC2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2cc(F)c(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1F
InChIInChI=1S/C25H21F3O4/c1-14-2-7-18(11-22(14)26)32-20-10-21(25(28)23(27)12-20)16-5-3-15(4-6-16)17-8-19(9-17)31-13-24(29)30/h2-7,10-12,17,19H,8-9,13H2,1H3,(H,29,30)
InChIKeyMPFDATPAFMDYDK-UHFFFAOYSA-N
MW442.43 g/mol
LogP6.22
Rot. Bonds7

About 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid

2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 130365576) has the molecular formula C25H21F3O4 and a molecular weight of 442.43 g/mol. Its IUPAC name is 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID130365576
Molecular FormulaC25H21F3O4
Molecular Weight442.43 g/mol
Exact Mass442.14
IUPAC Name2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2cc(F)c(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1F
InChIInChI=1S/C25H21F3O4/c1-14-2-7-18(11-22(14)26)32-20-10-21(25(28)23(27)12-20)16-5-3-15(4-6-16)17-8-19(9-17)31-13-24(29)30/h2-7,10-12,17,19H,8-9,13H2,1H3,(H,29,30)
InChIKeyMPFDATPAFMDYDK-UHFFFAOYSA-N
XLogP6.22
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.43
LogP ≤ 56.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (CID 130365576) is 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is Cc1ccc(Oc2cc(F)c(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1F.
What is the InChIKey of 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is MPFDATPAFMDYDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F3O4/c1-14-2-7-18(11-22(14)26)32-20-10-21(25(28)23(27)12-20)16-5-3-15(4-6-16)17-8-19(9-17)31-13-24(29)30/h2-7,10-12,17,19H,8-9,13H2,1H3,(H,29,30).
What are the key properties of 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 442.43 g/mol, XLogP of 6.22, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2,3-difluoro-5-(3-fluoro-4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 130365576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).