2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid

C22H18N2O2 — CID 58415881

IUPAC2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
SMILESCc1ccc(Cc2cnc(-c3ccccc3C#N)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C22H18N2O2/c1-14-7-8-17(20(9-14)22(25)26)11-16-10-15(2)21(24-13-16)19-6-4-3-5-18(19)12-23/h3-10,13H,11H2,1-2H3,(H,25,26)
InChIKeyQLSVAZXCTGBUQX-UHFFFAOYSA-N
MW342.40 g/mol
LogP4.53
Rot. Bonds4

About 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid

2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid (PubChem CID 58415881) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid.

Molecular Properties

Compound Name2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
PubChem CID58415881
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid
SMILESCc1ccc(Cc2cnc(-c3ccccc3C#N)c(C)c2)c(C(=O)O)c1
InChIInChI=1S/C22H18N2O2/c1-14-7-8-17(20(9-14)22(25)26)11-16-10-15(2)21(24-13-16)19-6-4-3-5-18(19)12-23/h3-10,13H,11H2,1-2H3,(H,25,26)
InChIKeyQLSVAZXCTGBUQX-UHFFFAOYSA-N
XLogP4.53
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid?
The IUPAC name of 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid (CID 58415881) is 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid.
What is the SMILES notation for 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid?
The canonical SMILES for 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid is Cc1ccc(Cc2cnc(-c3ccccc3C#N)c(C)c2)c(C(=O)O)c1.
What is the InChIKey of 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid?
The InChIKey is QLSVAZXCTGBUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-14-7-8-17(20(9-14)22(25)26)11-16-10-15(2)21(24-13-16)19-6-4-3-5-18(19)12-23/h3-10,13H,11H2,1-2H3,(H,25,26).
What are the key properties of 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid?
2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid has a molecular weight of 342.40 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[6-(2-cyanophenyl)-5-methyl-3-pyridinyl]methyl]-5-methylbenzoic acid is sourced from PubChem (CID 58415881), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).