2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid

C22H18N2O4 — CID 10619391

IUPAC2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O
InChIInChI=1S/C22H18N2O4/c1-15-4-2-3-5-19(15)21(22(25)26)28-20-12-18(7-6-17(20)13-23)27-14-16-8-10-24-11-9-16/h2-12,21H,14H2,1H3,(H,25,26)
InChIKeyKUSKJEWEPSLVPY-UHFFFAOYSA-N
MW374.40 g/mol
LogP4.05
Rot. Bonds7

About 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid

2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid (PubChem CID 10619391) has the molecular formula C22H18N2O4 and a molecular weight of 374.40 g/mol. Its IUPAC name is 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid.

Molecular Properties

Compound Name2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
PubChem CID10619391
Molecular FormulaC22H18N2O4
Molecular Weight374.40 g/mol
Exact Mass374.13
IUPAC Name2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid
SMILESCc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O
InChIInChI=1S/C22H18N2O4/c1-15-4-2-3-5-19(15)21(22(25)26)28-20-12-18(7-6-17(20)13-23)27-14-16-8-10-24-11-9-16/h2-12,21H,14H2,1H3,(H,25,26)
InChIKeyKUSKJEWEPSLVPY-UHFFFAOYSA-N
XLogP4.05
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.40
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid?
The IUPAC name of 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid (CID 10619391) is 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid.
What is the SMILES notation for 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid?
The canonical SMILES for 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid is Cc1ccccc1C(Oc1cc(OCc2ccncc2)ccc1C#N)C(=O)O.
What is the InChIKey of 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid?
The InChIKey is KUSKJEWEPSLVPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O4/c1-15-4-2-3-5-19(15)21(22(25)26)28-20-12-18(7-6-17(20)13-23)27-14-16-8-10-24-11-9-16/h2-12,21H,14H2,1H3,(H,25,26).
What are the key properties of 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid?
2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid has a molecular weight of 374.40 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-cyano-5-(pyridin-4-ylmethoxy)phenoxy]-2-(2-methylphenyl)acetic acid is sourced from PubChem (CID 10619391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).