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

C24H22N2O4 — CID 22010149

IUPAC4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N
InChIInChI=1S/C24H22N2O4/c1-17-5-2-3-7-21(17)22(10-11-24(27)28)30-23-13-20(9-8-19(23)14-25)29-16-18-6-4-12-26-15-18/h2-9,12-13,15,22H,10-11,16H2,1H3,(H,27,28)
InChIKeyPSXQURRBXDSABO-UHFFFAOYSA-N
MW402.45 g/mol
LogP4.83
Rot. Bonds9

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

4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 22010149) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID22010149
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1C(CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N
InChIInChI=1S/C24H22N2O4/c1-17-5-2-3-7-21(17)22(10-11-24(27)28)30-23-13-20(9-8-19(23)14-25)29-16-18-6-4-12-26-15-18/h2-9,12-13,15,22H,10-11,16H2,1H3,(H,27,28)
InChIKeyPSXQURRBXDSABO-UHFFFAOYSA-N
XLogP4.83
TPSA92.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.45
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 22010149) is 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1C(CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N.
What is the InChIKey of 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is PSXQURRBXDSABO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N2O4/c1-17-5-2-3-7-21(17)22(10-11-24(27)28)30-23-13-20(9-8-19(23)14-25)29-16-18-6-4-12-26-15-18/h2-9,12-13,15,22H,10-11,16H2,1H3,(H,27,28).
What are the key properties of 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid has a molecular weight of 402.45 g/mol, XLogP of 4.83, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 22010149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).