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

C24H22F2O3 — CID 23082739

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2cc(F)c(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C24H22F2O3/c1-15-5-3-6-16(2)24(15)18-8-4-7-17(11-18)14-29-19-12-21(25)20(22(26)13-19)9-10-23(27)28/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,28)
InChIKeyXTGHVWCBHGYSBY-UHFFFAOYSA-N
MW396.43 g/mol
LogP5.84
Rot. Bonds7

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

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid (PubChem CID 23082739) has the molecular formula C24H22F2O3 and a molecular weight of 396.43 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid
PubChem CID23082739
Molecular FormulaC24H22F2O3
Molecular Weight396.43 g/mol
Exact Mass396.15
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2cc(F)c(CCC(=O)O)c(F)c2)c1
InChIInChI=1S/C24H22F2O3/c1-15-5-3-6-16(2)24(15)18-8-4-7-17(11-18)14-29-19-12-21(25)20(22(26)13-19)9-10-23(27)28/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,28)
InChIKeyXTGHVWCBHGYSBY-UHFFFAOYSA-N
XLogP5.84
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.43
LogP ≤ 55.84
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]-2,6-difluorophenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid (CID 23082739) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(COc2cc(F)c(CCC(=O)O)c(F)c2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid?
The InChIKey is XTGHVWCBHGYSBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22F2O3/c1-15-5-3-6-16(2)24(15)18-8-4-7-17(11-18)14-29-19-12-21(25)20(22(26)13-19)9-10-23(27)28/h3-8,11-13H,9-10,14H2,1-2H3,(H,27,28).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-2,6-difluorophenyl]propanoic acid has a molecular weight of 396.43 g/mol, XLogP of 5.84, 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]-2,6-difluorophenyl]propanoic acid is sourced from PubChem (CID 23082739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).