2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid

C24H27FO4 — CID 130365599

IUPAC2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1CC(c2ccc(-c3cc(OC4CCCCC4)ccc3F)cc2)C1
InChIInChI=1S/C24H27FO4/c25-23-11-10-20(29-19-4-2-1-3-5-19)14-22(23)17-8-6-16(7-9-17)18-12-21(13-18)28-15-24(26)27/h6-11,14,18-19,21H,1-5,12-13,15H2,(H,26,27)
InChIKeyKQBRPXCRZZLUCP-UHFFFAOYSA-N
MW398.47 g/mol
LogP5.55
Rot. Bonds7

About 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid

2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid (PubChem CID 130365599) has the molecular formula C24H27FO4 and a molecular weight of 398.47 g/mol. Its IUPAC name is 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid.

Molecular Properties

Compound Name2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid
PubChem CID130365599
Molecular FormulaC24H27FO4
Molecular Weight398.47 g/mol
Exact Mass398.19
IUPAC Name2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid
SMILESO=C(O)COC1CC(c2ccc(-c3cc(OC4CCCCC4)ccc3F)cc2)C1
InChIInChI=1S/C24H27FO4/c25-23-11-10-20(29-19-4-2-1-3-5-19)14-22(23)17-8-6-16(7-9-17)18-12-21(13-18)28-15-24(26)27/h6-11,14,18-19,21H,1-5,12-13,15H2,(H,26,27)
InChIKeyKQBRPXCRZZLUCP-UHFFFAOYSA-N
XLogP5.55
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500398.47
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid?
The IUPAC name of 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid (CID 130365599) is 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid.
What is the SMILES notation for 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid?
The canonical SMILES for 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid is O=C(O)COC1CC(c2ccc(-c3cc(OC4CCCCC4)ccc3F)cc2)C1.
What is the InChIKey of 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid?
The InChIKey is KQBRPXCRZZLUCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27FO4/c25-23-11-10-20(29-19-4-2-1-3-5-19)14-22(23)17-8-6-16(7-9-17)18-12-21(13-18)28-15-24(26)27/h6-11,14,18-19,21H,1-5,12-13,15H2,(H,26,27).
What are the key properties of 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid?
2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid has a molecular weight of 398.47 g/mol, XLogP of 5.55, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[4-(5-cyclohexyloxy-2-fluorophenyl)phenyl]cyclobutyl]oxyacetic acid is sourced from PubChem (CID 130365599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).