2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid

C21H15NO2 — CID 118078388

IUPAC2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
SMILESCc1ccc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)cc1
InChIInChI=1S/C21H15NO2/c1-15-5-8-18(9-6-15)20-17(3-2-4-19(20)21(23)24)10-7-16-11-13-22-14-12-16/h2-6,8-9,11-14H,1H3,(H,23,24)
InChIKeyNXOVZBAAHZVTSP-UHFFFAOYSA-N
MW313.36 g/mol
LogP4.16
Rot. Bonds2

About 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid

2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid (PubChem CID 118078388) has the molecular formula C21H15NO2 and a molecular weight of 313.36 g/mol. Its IUPAC name is 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid.

Molecular Properties

Compound Name2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
PubChem CID118078388
Molecular FormulaC21H15NO2
Molecular Weight313.36 g/mol
Exact Mass313.11
IUPAC Name2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
SMILESCc1ccc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)cc1
InChIInChI=1S/C21H15NO2/c1-15-5-8-18(9-6-15)20-17(3-2-4-19(20)21(23)24)10-7-16-11-13-22-14-12-16/h2-6,8-9,11-14H,1H3,(H,23,24)
InChIKeyNXOVZBAAHZVTSP-UHFFFAOYSA-N
XLogP4.16
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.36
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078214
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
3-[2-(4-methylphenyl)ethynyl]-2-pyrrol-1-ylbenzoic acid
CID 118078058
3-amino-2-(4-methylphenyl)benzoic acid
CID 165495332
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
3-methoxy-2-(4-methylphenyl)benzoic acid
CID 22418016
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078493
2-(2-pyridin-4-ylethynyl)phenol
CID 175485114

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
The IUPAC name of 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid (CID 118078388) is 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid.
What is the SMILES notation for 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
The canonical SMILES for 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid is Cc1ccc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
The InChIKey is NXOVZBAAHZVTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO2/c1-15-5-8-18(9-6-15)20-17(3-2-4-19(20)21(23)24)10-7-16-11-13-22-14-12-16/h2-6,8-9,11-14H,1H3,(H,23,24).
What are the key properties of 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid has a molecular weight of 313.36 g/mol, XLogP of 4.16, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid is sourced from PubChem (CID 118078388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).