2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid

C21H15NO3 — CID 118078238

IUPAC2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
SMILESCOc1ccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)cn1
InChIInChI=1S/C21H15NO3/c1-25-19-13-12-17(14-22-19)20-16(8-5-9-18(20)21(23)24)11-10-15-6-3-2-4-7-15/h2-9,12-14H,1H3,(H,23,24)
InChIKeyYCNJBGIPZLSRAD-UHFFFAOYSA-N
MW329.36 g/mol
LogP3.86
Rot. Bonds3

About 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid

2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid (PubChem CID 118078238) has the molecular formula C21H15NO3 and a molecular weight of 329.36 g/mol. Its IUPAC name is 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid.

Molecular Properties

Compound Name2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
PubChem CID118078238
Molecular FormulaC21H15NO3
Molecular Weight329.36 g/mol
Exact Mass329.11
IUPAC Name2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
SMILESCOc1ccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)cn1
InChIInChI=1S/C21H15NO3/c1-25-19-13-12-17(14-22-19)20-16(8-5-9-18(20)21(23)24)11-10-15-6-3-2-4-7-15/h2-9,12-14H,1H3,(H,23,24)
InChIKeyYCNJBGIPZLSRAD-UHFFFAOYSA-N
XLogP3.86
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.36
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078573
2-(1-benzofuran-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078493
2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
1-(6-methoxy-3-pyridinyl)-3-phenylprop-2-yn-1-one
CID 67015597
2-(1-benzothiophen-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078429
2-[3-(methanesulfinamido)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 141455279
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078214
2-[4-(cyclopropylcarbamoyl)phenyl]-3-(2-phenylethynyl)benzoic acid
CID 118078035
2-amino-3-(2-phenylethynyl)benzoic acid
CID 79400751

Frequently Asked Questions

What is the IUPAC name of 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid?
The IUPAC name of 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid (CID 118078238) is 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid.
What is the SMILES notation for 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid?
The canonical SMILES for 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid is COc1ccc(-c2c(C#Cc3ccccc3)cccc2C(=O)O)cn1.
What is the InChIKey of 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid?
The InChIKey is YCNJBGIPZLSRAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15NO3/c1-25-19-13-12-17(14-22-19)20-16(8-5-9-18(20)21(23)24)11-10-15-6-3-2-4-7-15/h2-9,12-14H,1H3,(H,23,24).
What are the key properties of 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid?
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid has a molecular weight of 329.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid is sourced from PubChem (CID 118078238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).