3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid

C27H24FNO3 — CID 22559172

IUPAC3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3ccccc3c2)c1OCCc1ccccc1F
InChIInChI=1S/C27H24FNO3/c28-24-8-4-3-6-20(24)13-14-32-27-23(15-18(16-25(27)29)9-12-26(30)31)22-11-10-19-5-1-2-7-21(19)17-22/h1-8,10-11,15-17H,9,12-14,29H2,(H,30,31)
InChIKeyCEHMPZQOAFUZJJ-UHFFFAOYSA-N
MW429.49 g/mol
LogP5.87
Rot. Bonds8

About 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid

3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid (PubChem CID 22559172) has the molecular formula C27H24FNO3 and a molecular weight of 429.49 g/mol. Its IUPAC name is 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid
PubChem CID22559172
Molecular FormulaC27H24FNO3
Molecular Weight429.49 g/mol
Exact Mass429.17
IUPAC Name3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid
SMILESNc1cc(CCC(=O)O)cc(-c2ccc3ccccc3c2)c1OCCc1ccccc1F
InChIInChI=1S/C27H24FNO3/c28-24-8-4-3-6-20(24)13-14-32-27-23(15-18(16-25(27)29)9-12-26(30)31)22-11-10-19-5-1-2-7-21(19)17-22/h1-8,10-11,15-17H,9,12-14,29H2,(H,30,31)
InChIKeyCEHMPZQOAFUZJJ-UHFFFAOYSA-N
XLogP5.87
TPSA72.55 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.49
LogP ≤ 55.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]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 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid?
The IUPAC name of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid (CID 22559172) is 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid.
What is the SMILES notation for 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid?
The canonical SMILES for 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid is Nc1cc(CCC(=O)O)cc(-c2ccc3ccccc3c2)c1OCCc1ccccc1F.
What is the InChIKey of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid?
The InChIKey is CEHMPZQOAFUZJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H24FNO3/c28-24-8-4-3-6-20(24)13-14-32-27-23(15-18(16-25(27)29)9-12-26(30)31)22-11-10-19-5-1-2-7-21(19)17-22/h1-8,10-11,15-17H,9,12-14,29H2,(H,30,31).
What are the key properties of 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid?
3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid has a molecular weight of 429.49 g/mol, XLogP of 5.87, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-amino-4-[2-(2-fluorophenyl)ethoxy]-5-naphthalen-2-ylphenyl]propanoic acid is sourced from PubChem (CID 22559172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).