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

C22H27FO4 — CID 19799860

IUPAC2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C22H27FO4/c1-3-4-5-6-7-14-26-21-13-10-18(15-20(21)23)17-8-11-19(12-9-17)27-16(2)22(24)25/h8-13,15-16H,3-7,14H2,1-2H3,(H,24,25)
InChIKeyCLGAUBRGRDAUSV-UHFFFAOYSA-N
MW374.45 g/mol
LogP5.69
Rot. Bonds11

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

2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid (PubChem CID 19799860) has the molecular formula C22H27FO4 and a molecular weight of 374.45 g/mol. Its IUPAC name is 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid
PubChem CID19799860
Molecular FormulaC22H27FO4
Molecular Weight374.45 g/mol
Exact Mass374.19
IUPAC Name2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid
SMILESCCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F
InChIInChI=1S/C22H27FO4/c1-3-4-5-6-7-14-26-21-13-10-18(15-20(21)23)17-8-11-19(12-9-17)27-16(2)22(24)25/h8-13,15-16H,3-7,14H2,1-2H3,(H,24,25)
InChIKeyCLGAUBRGRDAUSV-UHFFFAOYSA-N
XLogP5.69
TPSA55.76 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.45
LogP ≤ 55.69
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-heptoxyphenyl)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-heptoxyphenyl)phenoxy]propanoic acid?
The IUPAC name of 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid (CID 19799860) is 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid?
The canonical SMILES for 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid is CCCCCCCOc1ccc(-c2ccc(OC(C)C(=O)O)cc2)cc1F.
What is the InChIKey of 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid?
The InChIKey is CLGAUBRGRDAUSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FO4/c1-3-4-5-6-7-14-26-21-13-10-18(15-20(21)23)17-8-11-19(12-9-17)27-16(2)22(24)25/h8-13,15-16H,3-7,14H2,1-2H3,(H,24,25).
What are the key properties of 2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid?
2-[4-(3-fluoro-4-heptoxyphenyl)phenoxy]propanoic acid has a molecular weight of 374.45 g/mol, XLogP of 5.69, 11 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-heptoxyphenyl)phenoxy]propanoic acid is sourced from PubChem (CID 19799860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).