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

C24H25NO3 — CID 90644300

IUPAC3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cn2)c1
InChIInChI=1S/C24H25NO3/c1-16-6-4-7-17(2)24(16)20-9-5-8-19(13-20)15-28-22-11-10-21(14-25-22)18(3)12-23(26)27/h4-11,13-14,18H,12,15H2,1-3H3,(H,26,27)
InChIKeyJWCPDXBJZQNJFN-UHFFFAOYSA-N
MW375.47 g/mol
LogP5.52
Rot. Bonds7

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

3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid (PubChem CID 90644300) has the molecular formula C24H25NO3 and a molecular weight of 375.47 g/mol. Its IUPAC name is 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid.

Molecular Properties

Compound Name3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid
PubChem CID90644300
Molecular FormulaC24H25NO3
Molecular Weight375.47 g/mol
Exact Mass375.18
IUPAC Name3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid
SMILESCc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cn2)c1
InChIInChI=1S/C24H25NO3/c1-16-6-4-7-17(2)24(16)20-9-5-8-19(13-20)15-28-22-11-10-21(14-25-22)18(3)12-23(26)27/h4-11,13-14,18H,12,15H2,1-3H3,(H,26,27)
InChIKeyJWCPDXBJZQNJFN-UHFFFAOYSA-N
XLogP5.52
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500375.47
LogP ≤ 55.52
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]butanoic acid?
The IUPAC name of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid (CID 90644300) is 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid.
What is the SMILES notation for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid?
The canonical SMILES for 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid is Cc1cccc(C)c1-c1cccc(COc2ccc(C(C)CC(=O)O)cn2)c1.
What is the InChIKey of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid?
The InChIKey is JWCPDXBJZQNJFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25NO3/c1-16-6-4-7-17(2)24(16)20-9-5-8-19(13-20)15-28-22-11-10-21(14-25-22)18(3)12-23(26)27/h4-11,13-14,18H,12,15H2,1-3H3,(H,26,27).
What are the key properties of 3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid?
3-[6-[[3-(2,6-dimethylphenyl)phenyl]methoxy]-3-pyridinyl]butanoic acid has a molecular weight of 375.47 g/mol, XLogP of 5.52, 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]butanoic acid is sourced from PubChem (CID 90644300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).