2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid

C22H17NO4 — CID 118078573

IUPAC2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
SMILESCOc1cc(OC)cc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)c1
InChIInChI=1S/C22H17NO4/c1-26-18-12-17(13-19(14-18)27-2)21-16(4-3-5-20(21)22(24)25)7-6-15-8-10-23-11-9-15/h3-5,8-14H,1-2H3,(H,24,25)
InChIKeyIJYHZQWIZYSIFO-UHFFFAOYSA-N
MW359.38 g/mol
LogP3.86
Rot. Bonds4

About 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid

2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid (PubChem CID 118078573) has the molecular formula C22H17NO4 and a molecular weight of 359.38 g/mol. Its IUPAC name is 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid.

Molecular Properties

Compound Name2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
PubChem CID118078573
Molecular FormulaC22H17NO4
Molecular Weight359.38 g/mol
Exact Mass359.12
IUPAC Name2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
SMILESCOc1cc(OC)cc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)c1
InChIInChI=1S/C22H17NO4/c1-26-18-12-17(13-19(14-18)27-2)21-16(4-3-5-20(21)22(24)25)7-6-15-8-10-23-11-9-15/h3-5,8-14H,1-2H3,(H,24,25)
InChIKeyIJYHZQWIZYSIFO-UHFFFAOYSA-N
XLogP3.86
TPSA68.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.38
LogP ≤ 53.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methylphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078388
2-[4-(dimethylamino)phenyl]-3-(2-pyridin-4-ylethynyl)benzoic acid
CID 118078214
2-(6-methoxy-3-pyridinyl)-3-(2-phenylethynyl)benzoic acid
CID 118078238
2-(3-methoxyphenyl)-3-[2-(1H-pyrrolo[2,3-b]pyridin-3-yl)ethynyl]benzoic acid
CID 118078465
4-(3,5-dimethoxyphenyl)pyridine-3-carboxylic acid
CID 53229470
2-[4-[2-[2-[2-[4-(2-carboxyphenyl)phenyl]ethynyl]-4,5-dimethoxyphenyl]ethynyl]phenyl]benzoic acid
CID 24776888
3-(2-phenylethynyl)-2-(1H-pyrazol-4-yl)benzoic acid
CID 118078273
3-methoxy-2-(3-methoxyphenyl)benzoic acid
CID 19594928
4-[2-(4-methoxyphenyl)ethynyl]pyridine
CID 4595253
2-(1-methylindol-5-yl)-3-(2-phenylethynyl)benzoic acid
CID 118078380
(2,2,2-trifluoroacetyl) 2-(1H-indol-5-yl)-3-(2-pyridin-4-ylethynyl)benzoate
CID 175039413
1-[2-[2-[2-(3,5-dimethoxyphenyl)ethynyl]phenyl]ethynyl]-3,5-dimethoxybenzene
CID 170457008

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
The IUPAC name of 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid (CID 118078573) is 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid.
What is the SMILES notation for 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
The canonical SMILES for 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid is COc1cc(OC)cc(-c2c(C#Cc3ccncc3)cccc2C(=O)O)c1.
What is the InChIKey of 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
The InChIKey is IJYHZQWIZYSIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17NO4/c1-26-18-12-17(13-19(14-18)27-2)21-16(4-3-5-20(21)22(24)25)7-6-15-8-10-23-11-9-15/h3-5,8-14H,1-2H3,(H,24,25).
What are the key properties of 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid?
2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid has a molecular weight of 359.38 g/mol, XLogP of 3.86, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethoxyphenyl)-3-(2-pyridin-4-ylethynyl)benzoic acid is sourced from PubChem (CID 118078573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).