4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid

C17H11NO7 — CID 22450855

IUPAC4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
SMILESO=C(O)COc1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
InChIInChI=1S/C17H11NO7/c19-15(20)9-25-12-5-3-10(4-6-12)1-2-11-7-13(16(21)22)18-14(8-11)17(23)24/h3-8H,9H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXSKUFPPXXRSVNT-UHFFFAOYSA-N
MW341.28 g/mol
LogP1.34
Rot. Bonds5

About 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid

4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid (PubChem CID 22450855) has the molecular formula C17H11NO7 and a molecular weight of 341.28 g/mol. Its IUPAC name is 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid.

Molecular Properties

Compound Name4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
PubChem CID22450855
Molecular FormulaC17H11NO7
Molecular Weight341.28 g/mol
Exact Mass341.05
IUPAC Name4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid
SMILESO=C(O)COc1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1
InChIInChI=1S/C17H11NO7/c19-15(20)9-25-12-5-3-10(4-6-12)1-2-11-7-13(16(21)22)18-14(8-11)17(23)24/h3-8H,9H2,(H,19,20)(H,21,22)(H,23,24)
InChIKeyXSKUFPPXXRSVNT-UHFFFAOYSA-N
XLogP1.34
TPSA134.02 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.28
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?
The IUPAC name of 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid (CID 22450855) is 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid.
What is the SMILES notation for 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?
The canonical SMILES for 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid is O=C(O)COc1ccc(C#Cc2cc(C(=O)O)nc(C(=O)O)c2)cc1.
What is the InChIKey of 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?
The InChIKey is XSKUFPPXXRSVNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO7/c19-15(20)9-25-12-5-3-10(4-6-12)1-2-11-7-13(16(21)22)18-14(8-11)17(23)24/h3-8H,9H2,(H,19,20)(H,21,22)(H,23,24).
What are the key properties of 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid?
4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid has a molecular weight of 341.28 g/mol, XLogP of 1.34, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[4-(carboxymethoxy)phenyl]ethynyl]pyridine-2,6-dicarboxylic acid is sourced from PubChem (CID 22450855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).