methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate

C22H15NO3 — CID 87563758

IUPACmethyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc(C#Cc3ccc(C=O)cc3)cc2)n1
InChIInChI=1S/C22H15NO3/c1-26-22(25)21-4-2-3-20(23-21)19-13-11-17(12-14-19)6-5-16-7-9-18(15-24)10-8-16/h2-4,7-15H,1H3
InChIKeyXUQIDZQAVLZHDH-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.75
Rot. Bonds3

About methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate

methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate (PubChem CID 87563758) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate.

Molecular Properties

Compound Namemethyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
PubChem CID87563758
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Namemethyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
SMILESCOC(=O)c1cccc(-c2ccc(C#Cc3ccc(C=O)cc3)cc2)n1
InChIInChI=1S/C22H15NO3/c1-26-22(25)21-4-2-3-20(23-21)19-13-11-17(12-14-19)6-5-16-7-9-18(15-24)10-8-16/h2-4,7-15H,1H3
InChIKeyXUQIDZQAVLZHDH-UHFFFAOYSA-N
XLogP3.75
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate?
The IUPAC name of methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate (CID 87563758) is methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate.
What is the SMILES notation for methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate?
The canonical SMILES for methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate is COC(=O)c1cccc(-c2ccc(C#Cc3ccc(C=O)cc3)cc2)n1.
What is the InChIKey of methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate?
The InChIKey is XUQIDZQAVLZHDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c1-26-22(25)21-4-2-3-20(23-21)19-13-11-17(12-14-19)6-5-16-7-9-18(15-24)10-8-16/h2-4,7-15H,1H3.
What are the key properties of methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate?
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate has a molecular weight of 341.37 g/mol, XLogP of 3.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate is sourced from PubChem (CID 87563758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).