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

C25H23FO4 — CID 118951737

IUPAC2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2ccc(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1
InChIInChI=1S/C25H23FO4/c1-16-2-8-20(9-3-16)30-21-10-11-24(26)23(14-21)18-6-4-17(5-7-18)19-12-22(13-19)29-15-25(27)28/h2-11,14,19,22H,12-13,15H2,1H3,(H,27,28)
InChIKeyLUFYDYXGIPZVPO-UHFFFAOYSA-N
MW406.45 g/mol
LogP5.94
Rot. Bonds7

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

2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 118951737) has the molecular formula C25H23FO4 and a molecular weight of 406.45 g/mol. Its IUPAC name is 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID118951737
Molecular FormulaC25H23FO4
Molecular Weight406.45 g/mol
Exact Mass406.16
IUPAC Name2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2ccc(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1
InChIInChI=1S/C25H23FO4/c1-16-2-8-20(9-3-16)30-21-10-11-24(26)23(14-21)18-6-4-17(5-7-18)19-12-22(13-19)29-15-25(27)28/h2-11,14,19,22H,12-13,15H2,1H3,(H,27,28)
InChIKeyLUFYDYXGIPZVPO-UHFFFAOYSA-N
XLogP5.94
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.45
LogP ≤ 55.94
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-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid (CID 118951737) is 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is Cc1ccc(Oc2ccc(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cc1.
What is the InChIKey of 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is LUFYDYXGIPZVPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FO4/c1-16-2-8-20(9-3-16)30-21-10-11-24(26)23(14-21)18-6-4-17(5-7-18)19-12-22(13-19)29-15-25(27)28/h2-11,14,19,22H,12-13,15H2,1H3,(H,27,28).
What are the key properties of 2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-[2-fluoro-5-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 406.45 g/mol, XLogP of 5.94, 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-(4-methylphenoxy)phenyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 118951737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).