2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid

C22H25FO4 — CID 139317011

IUPAC2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid
SMILESO=C(O)COCCc1ccc(C2CCCC(Oc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H25FO4/c23-19-8-10-20(11-9-19)27-21-3-1-2-18(14-21)17-6-4-16(5-7-17)12-13-26-15-22(24)25/h4-11,18,21H,1-3,12-15H2,(H,24,25)
InChIKeyOHPQPFHBGVNHMT-UHFFFAOYSA-N
MW372.44 g/mol
LogP4.57
Rot. Bonds8

About 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid

2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid (PubChem CID 139317011) has the molecular formula C22H25FO4 and a molecular weight of 372.44 g/mol. Its IUPAC name is 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid.

Molecular Properties

Compound Name2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid
PubChem CID139317011
Molecular FormulaC22H25FO4
Molecular Weight372.44 g/mol
Exact Mass372.17
IUPAC Name2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid
SMILESO=C(O)COCCc1ccc(C2CCCC(Oc3ccc(F)cc3)C2)cc1
InChIInChI=1S/C22H25FO4/c23-19-8-10-20(11-9-19)27-21-3-1-2-18(14-21)17-6-4-16(5-7-17)12-13-26-15-22(24)25/h4-11,18,21H,1-3,12-15H2,(H,24,25)
InChIKeyOHPQPFHBGVNHMT-UHFFFAOYSA-N
XLogP4.57
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.44
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid?
The IUPAC name of 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid (CID 139317011) is 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid.
What is the SMILES notation for 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid?
The canonical SMILES for 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid is O=C(O)COCCc1ccc(C2CCCC(Oc3ccc(F)cc3)C2)cc1.
What is the InChIKey of 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid?
The InChIKey is OHPQPFHBGVNHMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FO4/c23-19-8-10-20(11-9-19)27-21-3-1-2-18(14-21)17-6-4-16(5-7-17)12-13-26-15-22(24)25/h4-11,18,21H,1-3,12-15H2,(H,24,25).
What are the key properties of 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid?
2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid has a molecular weight of 372.44 g/mol, XLogP of 4.57, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[3-(4-fluorophenoxy)cyclohexyl]phenyl]ethoxy]acetic acid is sourced from PubChem (CID 139317011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).