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

C23H23NO3 — CID 90644286

IUPAC3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cn2)c1
InChIInChI=1S/C23H23NO3/c1-16-5-3-6-17(2)23(16)20-8-4-7-19(13-20)15-27-21-11-9-18(14-24-21)10-12-22(25)26/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,25,26)
InChIKeyIUVIMJCFODBBCO-UHFFFAOYSA-N
MW361.44 g/mol
LogP4.96
Rot. Bonds7

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

3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid (PubChem CID 90644286) has the molecular formula C23H23NO3 and a molecular weight of 361.44 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid.

Molecular Properties

Compound Name3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid
PubChem CID90644286
Molecular FormulaC23H23NO3
Molecular Weight361.44 g/mol
Exact Mass361.17
IUPAC Name3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cn2)c1
InChIInChI=1S/C23H23NO3/c1-16-5-3-6-17(2)23(16)20-8-4-7-19(13-20)15-27-21-11-9-18(14-24-21)10-12-22(25)26/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,25,26)
InChIKeyIUVIMJCFODBBCO-UHFFFAOYSA-N
XLogP4.96
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.44
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid?
The IUPAC name of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid (CID 90644286) is 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid.
What is the SMILES notation for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid?
The canonical SMILES for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(CCC(=O)O)cn2)c1.
What is the InChIKey of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid?
The InChIKey is IUVIMJCFODBBCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23NO3/c1-16-5-3-6-17(2)23(16)20-8-4-7-19(13-20)15-27-21-11-9-18(14-24-21)10-12-22(25)26/h3-9,11,13-14H,10,12,15H2,1-2H3,(H,25,26).
What are the key properties of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid?
3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid has a molecular weight of 361.44 g/mol, XLogP of 4.96, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]propanoic acid is sourced from PubChem (CID 90644286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).