2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid

C23H29FO4 — CID 19799861

IUPAC2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C23H29FO4/c1-3-4-5-6-7-8-15-27-22-14-11-19(16-21(22)24)18-9-12-20(13-10-18)28-17(2)23(25)26/h9-14,16-17H,3-8,15H2,1-2H3,(H,25,26)
InChIKeyWRNPKSSIGGOLFO-UHFFFAOYSA-N
MW388.48 g/mol
LogP6.08
Rot. Bonds12

About 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid

2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid (PubChem CID 19799861) has the molecular formula C23H29FO4 and a molecular weight of 388.48 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid
PubChem CID19799861
Molecular FormulaC23H29FO4
Molecular Weight388.48 g/mol
Exact Mass388.20
IUPAC Name2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C23H29FO4/c1-3-4-5-6-7-8-15-27-22-14-11-19(16-21(22)24)18-9-12-20(13-10-18)28-17(2)23(25)26/h9-14,16-17H,3-8,15H2,1-2H3,(H,25,26)
InChIKeyWRNPKSSIGGOLFO-UHFFFAOYSA-N
XLogP6.08
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.48
LogP ≤ 56.08
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-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid (CID 19799861) is 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid is CCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid?
The InChIKey is WRNPKSSIGGOLFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29FO4/c1-3-4-5-6-7-8-15-27-22-14-11-19(16-21(22)24)18-9-12-20(13-10-18)28-17(2)23(25)26/h9-14,16-17H,3-8,15H2,1-2H3,(H,25,26).
What are the key properties of 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid?
2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid has a molecular weight of 388.48 g/mol, XLogP of 6.08, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-fluoro-4-octoxyphenyl)phenoxy]propanoic acid is sourced from PubChem (CID 19799861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).