2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid

C22H18N2O2 — CID 118078214

IUPAC2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
SMILESCN(C)c1ccc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)cc1
InChIInChI=1S/C22H18N2O2/c1-24(2)19-10-8-18(9-11-19)21-17(4-3-5-20(21)22(25)26)7-6-16-12-14-23-15-13-16/h3-5,8-15H,1-2H3,(H,25,26)
InChIKeyALWVNYCYBHYAFW-UHFFFAOYSA-N
MW342.40 g/mol
LogP3.91
Rot. Bonds3

About 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid

2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid (PubChem CID 118078214) has the molecular formula C22H18N2O2 and a molecular weight of 342.40 g/mol. Its IUPAC name is 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
PubChem CID118078214
Molecular FormulaC22H18N2O2
Molecular Weight342.40 g/mol
Exact Mass342.14
IUPAC Name2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
SMILESCN(C)c1ccc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)cc1
InChIInChI=1S/C22H18N2O2/c1-24(2)19-10-8-18(9-11-19)21-17(4-3-5-20(21)22(25)26)7-6-16-12-14-23-15-13-16/h3-5,8-15H,1-2H3,(H,25,26)
InChIKeyALWVNYCYBHYAFW-UHFFFAOYSA-N
XLogP3.91
TPSA53.43 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.40
LogP ≤ 53.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid?
The IUPAC name of 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid (CID 118078214) is 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid.
What is the SMILES notation for 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid?
The canonical SMILES for 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid is CN(C)c1ccc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)cc1.
What is the InChIKey of 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid?
The InChIKey is ALWVNYCYBHYAFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N2O2/c1-24(2)19-10-8-18(9-11-19)21-17(4-3-5-20(21)22(25)26)7-6-16-12-14-23-15-13-16/h3-5,8-15H,1-2H3,(H,25,26).
What are the key properties of 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid?
2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid has a molecular weight of 342.40 g/mol, XLogP of 3.91, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid is sourced from PubChem (CID 118078214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).