2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid

C23H19FN2O4 — CID 54465928

IUPAC2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(C)(Oc1cc(OCc2ccncc2)cc(F)c1C#N)C(=O)O
InChIInChI=1S/C23H19FN2O4/c1-15-5-3-4-6-19(15)23(2,22(27)28)30-21-12-17(11-20(24)18(21)13-25)29-14-16-7-9-26-10-8-16/h3-12H,14H2,1-2H3,(H,27,28)
InChIKeyXEVPJRFSWPQFQD-UHFFFAOYSA-N
MW406.41 g/mol
LogP4.36
Rot. Bonds7

About 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid

2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid (PubChem CID 54465928) has the molecular formula C23H19FN2O4 and a molecular weight of 406.41 g/mol. Its IUPAC name is 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid.

Molecular Properties

Compound Name2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid
PubChem CID54465928
Molecular FormulaC23H19FN2O4
Molecular Weight406.41 g/mol
Exact Mass406.13
IUPAC Name2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid
SMILESCc1ccccc1C(C)(Oc1cc(OCc2ccncc2)cc(F)c1C#N)C(=O)O
InChIInChI=1S/C23H19FN2O4/c1-15-5-3-4-6-19(15)23(2,22(27)28)30-21-12-17(11-20(24)18(21)13-25)29-14-16-7-9-26-10-8-16/h3-12H,14H2,1-2H3,(H,27,28)
InChIKeyXEVPJRFSWPQFQD-UHFFFAOYSA-N
XLogP4.36
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.41
LogP ≤ 54.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid?
The IUPAC name of 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid (CID 54465928) is 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid.
What is the SMILES notation for 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid?
The canonical SMILES for 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid is Cc1ccccc1C(C)(Oc1cc(OCc2ccncc2)cc(F)c1C#N)C(=O)O.
What is the InChIKey of 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid?
The InChIKey is XEVPJRFSWPQFQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19FN2O4/c1-15-5-3-4-6-19(15)23(2,22(27)28)30-21-12-17(11-20(24)18(21)13-25)29-14-16-7-9-26-10-8-16/h3-12H,14H2,1-2H3,(H,27,28).
What are the key properties of 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid?
2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid has a molecular weight of 406.41 g/mol, XLogP of 4.36, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-3-fluoro-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)propanoic acid is sourced from PubChem (CID 54465928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).