2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid

C24H22FNO4 — CID 118951643

IUPAC2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2ccc(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cn1
InChIInChI=1S/C24H22FNO4/c1-15-2-7-20(13-26-15)30-19-8-9-23(25)22(12-19)17-5-3-16(4-6-17)18-10-21(11-18)29-14-24(27)28/h2-9,12-13,18,21H,10-11,14H2,1H3,(H,27,28)
InChIKeyFBWVUOKUWSXZTL-UHFFFAOYSA-N
MW407.44 g/mol
LogP5.34
Rot. Bonds7

About 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid

2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid (PubChem CID 118951643) has the molecular formula C24H22FNO4 and a molecular weight of 407.44 g/mol. Its IUPAC name is 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid
PubChem CID118951643
Molecular FormulaC24H22FNO4
Molecular Weight407.44 g/mol
Exact Mass407.15
IUPAC Name2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid
SMILESCc1ccc(Oc2ccc(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cn1
InChIInChI=1S/C24H22FNO4/c1-15-2-7-20(13-26-15)30-19-8-9-23(25)22(12-19)17-5-3-16(4-6-17)18-10-21(11-18)29-14-24(27)28/h2-9,12-13,18,21H,10-11,14H2,1H3,(H,27,28)
InChIKeyFBWVUOKUWSXZTL-UHFFFAOYSA-N
XLogP5.34
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500407.44
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid (CID 118951643) is 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid is Cc1ccc(Oc2ccc(F)c(-c3ccc(C4CC(OCC(=O)O)C4)cc3)c2)cn1.
What is the InChIKey of 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is FBWVUOKUWSXZTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22FNO4/c1-15-2-7-20(13-26-15)30-19-8-9-23(25)22(12-19)17-5-3-16(4-6-17)18-10-21(11-18)29-14-24(27)28/h2-9,12-13,18,21H,10-11,14H2,1H3,(H,27,28).
What are the key properties of 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 407.44 g/mol, XLogP of 5.34, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-[2-fluoro-5-[(6-methyl-3-pyridinyl)oxy]phenyl]phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 118951643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).