2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid

C21H22F2O4 — CID 130365617

IUPAC2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid
SMILESCC(C)Oc1ccc(F)c(-c2ccc(C3CC(OCC(=O)O)C3)cc2)c1F
InChIInChI=1S/C21H22F2O4/c1-12(2)27-18-8-7-17(22)20(21(18)23)14-5-3-13(4-6-14)15-9-16(10-15)26-11-19(24)25/h3-8,12,15-16H,9-11H2,1-2H3,(H,24,25)
InChIKeyJBKNQDUBKJAQDA-UHFFFAOYSA-N
MW376.40 g/mol
LogP4.77
Rot. Bonds7

About 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid

2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid (PubChem CID 130365617) has the molecular formula C21H22F2O4 and a molecular weight of 376.40 g/mol. Its IUPAC name is 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid
PubChem CID130365617
Molecular FormulaC21H22F2O4
Molecular Weight376.40 g/mol
Exact Mass376.15
IUPAC Name2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid
SMILESCC(C)Oc1ccc(F)c(-c2ccc(C3CC(OCC(=O)O)C3)cc2)c1F
InChIInChI=1S/C21H22F2O4/c1-12(2)27-18-8-7-17(22)20(21(18)23)14-5-3-13(4-6-14)15-9-16(10-15)26-11-19(24)25/h3-8,12,15-16H,9-11H2,1-2H3,(H,24,25)
InChIKeyJBKNQDUBKJAQDA-UHFFFAOYSA-N
XLogP4.77
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.40
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid (CID 130365617) is 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid is CC(C)Oc1ccc(F)c(-c2ccc(C3CC(OCC(=O)O)C3)cc2)c1F.
What is the InChIKey of 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is JBKNQDUBKJAQDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22F2O4/c1-12(2)27-18-8-7-17(22)20(21(18)23)14-5-3-13(4-6-14)15-9-16(10-15)26-11-19(24)25/h3-8,12,15-16H,9-11H2,1-2H3,(H,24,25).
What are the key properties of 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 376.40 g/mol, XLogP of 4.77, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(2,6-difluoro-3-propan-2-yloxyphenyl)phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 130365617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).