2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid

C26H27FO6 — CID 122193743

IUPAC2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCOCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H27FO6/c1-17-11-22(31-10-9-30-3)12-18(2)26(17)20-6-4-5-19(13-20)15-32-21-7-8-24(23(27)14-21)33-16-25(28)29/h4-8,11-14H,9-10,15-16H2,1-3H3,(H,28,29)
InChIKeyVEFXGRBSUPRYRJ-UHFFFAOYSA-N
MW454.49 g/mol
LogP5.18
Rot. Bonds11

About 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid

2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid (PubChem CID 122193743) has the molecular formula C26H27FO6 and a molecular weight of 454.49 g/mol. Its IUPAC name is 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid.

Molecular Properties

Compound Name2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
PubChem CID122193743
Molecular FormulaC26H27FO6
Molecular Weight454.49 g/mol
Exact Mass454.18
IUPAC Name2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid
SMILESCOCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1
InChIInChI=1S/C26H27FO6/c1-17-11-22(31-10-9-30-3)12-18(2)26(17)20-6-4-5-19(13-20)15-32-21-7-8-24(23(27)14-21)33-16-25(28)29/h4-8,11-14H,9-10,15-16H2,1-3H3,(H,28,29)
InChIKeyVEFXGRBSUPRYRJ-UHFFFAOYSA-N
XLogP5.18
TPSA74.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500454.49
LogP ≤ 55.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic 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-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
The IUPAC name of 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid (CID 122193743) is 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid.
What is the SMILES notation for 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
The canonical SMILES for 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid is COCCOc1cc(C)c(-c2cccc(COc3ccc(OCC(=O)O)c(F)c3)c2)c(C)c1.
What is the InChIKey of 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
The InChIKey is VEFXGRBSUPRYRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27FO6/c1-17-11-22(31-10-9-30-3)12-18(2)26(17)20-6-4-5-19(13-20)15-32-21-7-8-24(23(27)14-21)33-16-25(28)29/h4-8,11-14H,9-10,15-16H2,1-3H3,(H,28,29).
What are the key properties of 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid?
2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid has a molecular weight of 454.49 g/mol, XLogP of 5.18, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-fluoro-4-[[3-[4-(2-methoxyethoxy)-2,6-dimethylphenyl]phenyl]methoxy]phenoxy]acetic acid is sourced from PubChem (CID 122193743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).