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

C20H23FO4 — CID 19799875

IUPAC2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C20H23FO4/c1-3-4-5-12-24-19-11-8-16(13-18(19)21)15-6-9-17(10-7-15)25-14(2)20(22)23/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,23)
InChIKeyYLRMADALOUQHLE-UHFFFAOYSA-N
MW346.40 g/mol
LogP4.91
Rot. Bonds9

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

2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid (PubChem CID 19799875) has the molecular formula C20H23FO4 and a molecular weight of 346.40 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid
PubChem CID19799875
Molecular FormulaC20H23FO4
Molecular Weight346.40 g/mol
Exact Mass346.16
IUPAC Name2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C20H23FO4/c1-3-4-5-12-24-19-11-8-16(13-18(19)21)15-6-9-17(10-7-15)25-14(2)20(22)23/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,23)
InChIKeyYLRMADALOUQHLE-UHFFFAOYSA-N
XLogP4.91
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.40
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid (CID 19799875) is 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid is CCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid?
The InChIKey is YLRMADALOUQHLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23FO4/c1-3-4-5-12-24-19-11-8-16(13-18(19)21)15-6-9-17(10-7-15)25-14(2)20(22)23/h6-11,13-14H,3-5,12H2,1-2H3,(H,22,23).
What are the key properties of 2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid?
2-[4-(3-fluoro-4-pentoxyphenyl)phenoxy]propanoic acid has a molecular weight of 346.40 g/mol, XLogP of 4.91, 9 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-pentoxyphenyl)phenoxy]propanoic acid is sourced from PubChem (CID 19799875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).