5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid

C22H12N2O4 — CID 132516488

IUPAC5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)O)nc3)cc2)cn1
InChIInChI=1S/C22H12N2O4/c25-21(26)19-11-9-17(13-23-19)7-5-15-1-2-16(4-3-15)6-8-18-10-12-20(22(27)28)24-14-18/h1-4,9-14H,(H,25,26)(H,27,28)
InChIKeyFILJDOTUMUHAQD-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.67
Rot. Bonds2

About 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid

5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid (PubChem CID 132516488) has the molecular formula C22H12N2O4 and a molecular weight of 368.35 g/mol. Its IUPAC name is 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Name5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid
PubChem CID132516488
Molecular FormulaC22H12N2O4
Molecular Weight368.35 g/mol
Exact Mass368.08
IUPAC Name5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid
SMILESO=C(O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)O)nc3)cc2)cn1
InChIInChI=1S/C22H12N2O4/c25-21(26)19-11-9-17(13-23-19)7-5-15-1-2-16(4-3-15)6-8-18-10-12-20(22(27)28)24-14-18/h1-4,9-14H,(H,25,26)(H,27,28)
InChIKeyFILJDOTUMUHAQD-UHFFFAOYSA-N
XLogP2.67
TPSA100.38 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid?
The IUPAC name of 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid (CID 132516488) is 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid.
What is the SMILES notation for 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid?
The canonical SMILES for 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid is O=C(O)c1ccc(C#Cc2ccc(C#Cc3ccc(C(=O)O)nc3)cc2)cn1.
What is the InChIKey of 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid?
The InChIKey is FILJDOTUMUHAQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12N2O4/c25-21(26)19-11-9-17(13-23-19)7-5-15-1-2-16(4-3-15)6-8-18-10-12-20(22(27)28)24-14-18/h1-4,9-14H,(H,25,26)(H,27,28).
What are the key properties of 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid?
5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid has a molecular weight of 368.35 g/mol, XLogP of 2.67, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[4-[2-(6-carboxy-3-pyridinyl)ethynyl]phenyl]ethynyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 132516488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).