3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

C24H23FO3 — CID 51350138

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C24H23FO3/c1-16-5-3-6-17(2)24(16)20-8-4-7-18(13-20)15-28-21-11-9-19(22(25)14-21)10-12-23(26)27/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,26,27)
InChIKeyGOWIOGNRWWZDKB-UHFFFAOYSA-N
MW378.44 g/mol
LogP5.71
Rot. Bonds7

About 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (PubChem CID 51350138) has the molecular formula C24H23FO3 and a molecular weight of 378.44 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
PubChem CID51350138
Molecular FormulaC24H23FO3
Molecular Weight378.44 g/mol
Exact Mass378.16
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C24H23FO3/c1-16-5-3-6-17(2)24(16)20-8-4-7-18(13-20)15-28-21-11-9-19(22(25)14-21)10-12-23(26)27/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,26,27)
InChIKeyGOWIOGNRWWZDKB-UHFFFAOYSA-N
XLogP5.71
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.44
LogP ≤ 55.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid (CID 51350138) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
The InChIKey is GOWIOGNRWWZDKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23FO3/c1-16-5-3-6-17(2)24(16)20-8-4-7-18(13-20)15-28-21-11-9-19(22(25)14-21)10-12-23(26)27/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,26,27).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid has a molecular weight of 378.44 g/mol, XLogP of 5.71, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2-fluorophenyl]propanoic acid is sourced from PubChem (CID 51350138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).