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

C24H22N2O4 — CID 10453733

IUPAC(4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1[C@@H](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)/t22-/m1/s1
InChIKeyPSXQURRBXDSABO-JOCHJYFZSA-N
MW402.45 g/mol
LogP4.83
Rot. Bonds9

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

(4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (PubChem CID 10453733) has the molecular formula C24H22N2O4 and a molecular weight of 402.45 g/mol. Its IUPAC name is (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.

Molecular Properties

Compound Name(4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
PubChem CID10453733
Molecular FormulaC24H22N2O4
Molecular Weight402.45 g/mol
Exact Mass402.16
IUPAC Name(4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid
SMILESCc1ccccc1[C@@H](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)/t22-/m1/s1
InChIKeyPSXQURRBXDSABO-JOCHJYFZSA-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

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Frequently Asked Questions

What is the IUPAC name of (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The IUPAC name of (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid (CID 10453733) is (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid.
What is the SMILES notation for (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The canonical SMILES for (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is Cc1ccccc1[C@@H](CCC(=O)O)Oc1cc(OCc2cccnc2)ccc1C#N.
What is the InChIKey of (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
The InChIKey is PSXQURRBXDSABO-JOCHJYFZSA-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)/t22-/m1/s1.
What are the key properties of (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid?
(4R)-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 (4R)-4-[2-cyano-5-(pyridin-3-ylmethoxy)phenoxy]-4-(2-methylphenyl)butanoic acid is sourced from PubChem (CID 10453733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).