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

C24H24O3 — CID 11674915

IUPAC3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H24O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,25,26)
InChIKeyADLYBSSJKFIGDM-UHFFFAOYSA-N
MW360.45 g/mol
LogP5.57
Rot. Bonds7

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

3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid (PubChem CID 11674915) has the molecular formula C24H24O3 and a molecular weight of 360.45 g/mol. Its IUPAC name is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
PubChem CID11674915
Molecular FormulaC24H24O3
Molecular Weight360.45 g/mol
Exact Mass360.17
IUPAC Name3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1
InChIInChI=1S/C24H24O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,25,26)
InChIKeyADLYBSSJKFIGDM-UHFFFAOYSA-N
XLogP5.57
TPSA46.53 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.45
LogP ≤ 55.57
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]phenyl]propanoic acid?
The IUPAC name of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid (CID 11674915) is 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cc2)c1.
What is the InChIKey of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid?
The InChIKey is ADLYBSSJKFIGDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H24O3/c1-17-5-3-6-18(2)24(17)21-8-4-7-20(15-21)16-27-22-12-9-19(10-13-22)11-14-23(25)26/h3-10,12-13,15H,11,14,16H2,1-2H3,(H,25,26).
What are the key properties of 3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid?
3-[4-[[3-(2,6-dimethylphenyl)phenyl]methoxy]phenyl]propanoic acid has a molecular weight of 360.45 g/mol, XLogP of 5.57, 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]phenyl]propanoic acid is sourced from PubChem (CID 11674915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).