2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid

C22H23F3O3 — CID 175399768

IUPAC2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid
SMILESCCCCC(C(=O)O)c1c(F)cc(-c2cccc(F)c2)c(OC2CCC2)c1F
InChIInChI=1S/C22H23F3O3/c1-2-3-10-16(22(26)27)19-18(24)12-17(13-6-4-7-14(23)11-13)21(20(19)25)28-15-8-5-9-15/h4,6-7,11-12,15-16H,2-3,5,8-10H2,1H3,(H,26,27)
InChIKeyJUHJOIGWPQLXHG-UHFFFAOYSA-N
MW392.42 g/mol
LogP6.06
Rot. Bonds8

About 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid

2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid (PubChem CID 175399768) has the molecular formula C22H23F3O3 and a molecular weight of 392.42 g/mol. Its IUPAC name is 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid.

Molecular Properties

Compound Name2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid
PubChem CID175399768
Molecular FormulaC22H23F3O3
Molecular Weight392.42 g/mol
Exact Mass392.16
IUPAC Name2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid
SMILESCCCCC(C(=O)O)c1c(F)cc(-c2cccc(F)c2)c(OC2CCC2)c1F
InChIInChI=1S/C22H23F3O3/c1-2-3-10-16(22(26)27)19-18(24)12-17(13-6-4-7-14(23)11-13)21(20(19)25)28-15-8-5-9-15/h4,6-7,11-12,15-16H,2-3,5,8-10H2,1H3,(H,26,27)
InChIKeyJUHJOIGWPQLXHG-UHFFFAOYSA-N
XLogP6.06
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.42
LogP ≤ 56.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid?
The IUPAC name of 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid (CID 175399768) is 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid.
What is the SMILES notation for 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid?
The canonical SMILES for 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid is CCCCC(C(=O)O)c1c(F)cc(-c2cccc(F)c2)c(OC2CCC2)c1F.
What is the InChIKey of 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid?
The InChIKey is JUHJOIGWPQLXHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23F3O3/c1-2-3-10-16(22(26)27)19-18(24)12-17(13-6-4-7-14(23)11-13)21(20(19)25)28-15-8-5-9-15/h4,6-7,11-12,15-16H,2-3,5,8-10H2,1H3,(H,26,27).
What are the key properties of 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid?
2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid has a molecular weight of 392.42 g/mol, XLogP of 6.06, 8 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-cyclobutyloxy-2,6-difluoro-4-(3-fluorophenyl)phenyl]hexanoic acid is sourced from PubChem (CID 175399768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).