3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid

C26H27FO5 — CID 10160327

IUPAC3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCC(=O)O
InChIInChI=1S/C26H27FO5/c1-2-18-16-22(19-8-11-21(27)12-9-19)23(28)17-25(18)32-15-5-14-31-24-7-4-3-6-20(24)10-13-26(29)30/h3-4,6-9,11-12,16-17,28H,2,5,10,13-15H2,1H3,(H,29,30)
InChIKeyCGTRZFIRPAQATN-UHFFFAOYSA-N
MW438.50 g/mol
LogP5.63
Rot. Bonds11

About 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid

3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid (PubChem CID 10160327) has the molecular formula C26H27FO5 and a molecular weight of 438.50 g/mol. Its IUPAC name is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
PubChem CID10160327
Molecular FormulaC26H27FO5
Molecular Weight438.50 g/mol
Exact Mass438.18
IUPAC Name3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid
SMILESCCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCC(=O)O
InChIInChI=1S/C26H27FO5/c1-2-18-16-22(19-8-11-21(27)12-9-19)23(28)17-25(18)32-15-5-14-31-24-7-4-3-6-20(24)10-13-26(29)30/h3-4,6-9,11-12,16-17,28H,2,5,10,13-15H2,1H3,(H,29,30)
InChIKeyCGTRZFIRPAQATN-UHFFFAOYSA-N
XLogP5.63
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500438.50
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
The IUPAC name of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid (CID 10160327) is 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid is CCc1cc(-c2ccc(F)cc2)c(O)cc1OCCCOc1ccccc1CCC(=O)O.
What is the InChIKey of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
The InChIKey is CGTRZFIRPAQATN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO5/c1-2-18-16-22(19-8-11-21(27)12-9-19)23(28)17-25(18)32-15-5-14-31-24-7-4-3-6-20(24)10-13-26(29)30/h3-4,6-9,11-12,16-17,28H,2,5,10,13-15H2,1H3,(H,29,30).
What are the key properties of 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid?
3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid has a molecular weight of 438.50 g/mol, XLogP of 5.63, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[3-[2-ethyl-4-(4-fluorophenyl)-5-hydroxyphenoxy]propoxy]phenyl]propanoic acid is sourced from PubChem (CID 10160327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).