3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid

C26H28FNO5 — CID 86304248

IUPAC3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
SMILESCOCCOc1cc(C)c(-c2cccc(OCc3ccc(CCC(=O)O)c(F)c3)n2)c(C)c1
InChIInChI=1S/C26H28FNO5/c1-17-13-21(32-12-11-31-3)14-18(2)26(17)23-5-4-6-24(28-23)33-16-19-7-8-20(22(27)15-19)9-10-25(29)30/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,30)
InChIKeyORLIMUGBUYLHRF-UHFFFAOYSA-N
MW453.51 g/mol
LogP5.13
Rot. Bonds11

About 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid

3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid (PubChem CID 86304248) has the molecular formula C26H28FNO5 and a molecular weight of 453.51 g/mol. Its IUPAC name is 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
PubChem CID86304248
Molecular FormulaC26H28FNO5
Molecular Weight453.51 g/mol
Exact Mass453.20
IUPAC Name3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid
SMILESCOCCOc1cc(C)c(-c2cccc(OCc3ccc(CCC(=O)O)c(F)c3)n2)c(C)c1
InChIInChI=1S/C26H28FNO5/c1-17-13-21(32-12-11-31-3)14-18(2)26(17)23-5-4-6-24(28-23)33-16-19-7-8-20(22(27)15-19)9-10-25(29)30/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,30)
InChIKeyORLIMUGBUYLHRF-UHFFFAOYSA-N
XLogP5.13
TPSA77.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500453.51
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]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

Related Compounds

4-[6-[[4-(2-carboxyethyl)phenyl]methoxy]-2-pyridinyl]-3,5-dimethylbenzoic acid
CID 86303332
3-[4-[[3-[4-[2-(diethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]-2-fluorophenyl]propanoic acid
CID 58903162
3-[2-fluoro-4-[[3-(2,4,6-trimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
CID 58903194
3-[2-hydroxy-4-(2-methoxyethoxy)phenyl]propanoic acid
CID 67735917
4-[2-fluoro-4-(methoxymethyl)phenyl]butanoic acid
CID 117325374
2-[6-[[6-[2,6-dimethyl-4-(4-methylsulfanylbutoxy)phenyl]-2-pyridinyl]oxymethyl]-2,3-dihydro-1-benzothiophen-3-yl]acetic acid
CID 144732341
3-[4-[[6-(3,5-dimethyl-1,2-oxazol-4-yl)-2-pyridinyl]methoxy]-2-fluorophenyl]propanoic acid
CID 127046665
3-[4-[[3-[2,6-dimethyl-4-[(6-methyl-2-pyridinyl)oxy]phenyl]phenyl]methylamino]-2-fluorophenyl]propanoic acid
CID 23157419
3-[2-fluoro-4-[[4-[(2Z)-2-methoxyimino-2-phenylethoxy]phenyl]methoxy]phenyl]propanoic acid
CID 56640142
3-(2-methyl-4-phenylmethoxyphenyl)propanoic acid
CID 59522903
3-[4-[[3-[4-[2-(dimethylamino)ethoxy]-2,6-dimethylphenyl]phenyl]methoxy]phenyl]propanoic acid
CID 58903105
3-[4-[2-(4-chloro-3,5-dimethylphenoxy)ethoxy]phenyl]propanoic acid
CID 20986745

Frequently Asked Questions

What is the IUPAC name of 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
The IUPAC name of 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid (CID 86304248) is 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid.
What is the SMILES notation for 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
The canonical SMILES for 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid is COCCOc1cc(C)c(-c2cccc(OCc3ccc(CCC(=O)O)c(F)c3)n2)c(C)c1.
What is the InChIKey of 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
The InChIKey is ORLIMUGBUYLHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28FNO5/c1-17-13-21(32-12-11-31-3)14-18(2)26(17)23-5-4-6-24(28-23)33-16-19-7-8-20(22(27)15-19)9-10-25(29)30/h4-8,13-15H,9-12,16H2,1-3H3,(H,29,30).
What are the key properties of 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid?
3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid has a molecular weight of 453.51 g/mol, XLogP of 5.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-fluoro-4-[[6-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]-2-pyridinyl]oxymethyl]phenyl]propanoic acid is sourced from PubChem (CID 86304248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).