methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate

C22H15NO3 — CID 87562558

IUPACmethyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(C#Cc3ccc(C=O)cc3)cc2)c1
InChIInChI=1S/C22H15NO3/c1-26-22(25)21-12-20(13-23-14-21)19-10-8-17(9-11-19)3-2-16-4-6-18(15-24)7-5-16/h4-15H,1H3
InChIKeyNBHLCXMODWWLAA-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.75
Rot. Bonds3

About methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate

methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate (PubChem CID 87562558) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate.

Molecular Properties

Compound Namemethyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
PubChem CID87562558
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Namemethyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
SMILESCOC(=O)c1cncc(-c2ccc(C#Cc3ccc(C=O)cc3)cc2)c1
InChIInChI=1S/C22H15NO3/c1-26-22(25)21-12-20(13-23-14-21)19-10-8-17(9-11-19)3-2-16-4-6-18(15-24)7-5-16/h4-15H,1H3
InChIKeyNBHLCXMODWWLAA-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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Related Compounds

methyl 5-(4-fluorophenyl)pyridine-3-carboxylate
CID 22743456
methyl 5-(3,4-difluorophenyl)pyridine-3-carboxylate
CID 71304429
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
CID 87563758
methyl 5-(6-fluoro-3-pyridinyl)pyridine-3-carboxylate
CID 169408037
ethane;methyl 4-formylbenzoate
CID 91069506
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
CID 87564014
dimethyl pyridine-3,5-dicarboxylate;hydrochloride
CID 67354449
methyl 4-[2-[3,5-bis[2-(4-methoxycarbonylphenyl)ethynyl]phenyl]ethynyl]benzoate
CID 67068299
methyl 5-propa-1,2-dienylpyridine-3-carboxylate
CID 134856022
methyl 5-(2-hydroxyphenyl)pyridine-3-carboxylate
CID 117222190
4-[2-(4-phenylphenyl)ethynyl]benzaldehyde
CID 11358016
4-[4-(2-phenylethynyl)phenyl]benzaldehyde
CID 22353114

Frequently Asked Questions

What is the IUPAC name of methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate?
The IUPAC name of methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate (CID 87562558) is methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate.
What is the SMILES notation for methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate?
The canonical SMILES for methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate is COC(=O)c1cncc(-c2ccc(C#Cc3ccc(C=O)cc3)cc2)c1.
What is the InChIKey of methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate?
The InChIKey is NBHLCXMODWWLAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c1-26-22(25)21-12-20(13-23-14-21)19-10-8-17(9-11-19)3-2-16-4-6-18(15-24)7-5-16/h4-15H,1H3.
What are the key properties of methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate?
methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-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 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate is sourced from PubChem (CID 87562558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).