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

C25H22F2O4 — CID 130365586

IUPAC2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2cc(F)c(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1
InChIInChI=1S/C25H22F2O4/c1-15-2-8-19(9-3-15)31-21-12-22(25(27)23(26)13-21)17-6-4-16(5-7-17)18-10-20(11-18)30-14-24(28)29/h2-9,12-13,18,20H,10-11,14H2,1H3,(H,28,29)
InChIKeyMGINLQGVULTBMC-UHFFFAOYSA-N
MW424.44 g/mol
LogP6.08
Rot. Bonds7

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

2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 130365586) has the molecular formula C25H22F2O4 and a molecular weight of 424.44 g/mol. Its IUPAC name is 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID130365586
Molecular FormulaC25H22F2O4
Molecular Weight424.44 g/mol
Exact Mass424.15
IUPAC Name2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2cc(F)c(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1
InChIInChI=1S/C25H22F2O4/c1-15-2-8-19(9-3-15)31-21-12-22(25(27)23(26)13-21)17-6-4-16(5-7-17)18-10-20(11-18)30-14-24(28)29/h2-9,12-13,18,20H,10-11,14H2,1H3,(H,28,29)
InChIKeyMGINLQGVULTBMC-UHFFFAOYSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500424.44
LogP ≤ 56.08
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-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (CID 130365586) is 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is Cc1ccc(Oc2cc(F)c(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1.
What is the InChIKey of 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is MGINLQGVULTBMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22F2O4/c1-15-2-8-19(9-3-15)31-21-12-22(25(27)23(26)13-21)17-6-4-16(5-7-17)18-10-20(11-18)30-14-24(28)29/h2-9,12-13,18,20H,10-11,14H2,1H3,(H,28,29).
What are the key properties of 2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-[2,3-difluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 424.44 g/mol, XLogP of 6.08, 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-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 130365586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).