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

C22H15NO3 — CID 87564014

IUPACmethyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(C#Cc3cccc(C=O)c3)cc2)c1
InChIInChI=1S/C22H15NO3/c1-26-22(25)20-11-12-23-21(14-20)19-9-7-16(8-10-19)5-6-17-3-2-4-18(13-17)15-24/h2-4,7-15H,1H3
InChIKeyBZMVSHHFWAGYME-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.75
Rot. Bonds3

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

methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate (PubChem CID 87564014) has the molecular formula C22H15NO3 and a molecular weight of 341.37 g/mol. Its IUPAC name is methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
PubChem CID87564014
Molecular FormulaC22H15NO3
Molecular Weight341.37 g/mol
Exact Mass341.11
IUPAC Namemethyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(-c2ccc(C#Cc3cccc(C=O)c3)cc2)c1
InChIInChI=1S/C22H15NO3/c1-26-22(25)20-11-12-23-21(14-20)19-9-7-16(8-10-19)5-6-17-3-2-4-18(13-17)15-24/h2-4,7-15H,1H3
InChIKeyBZMVSHHFWAGYME-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 2-(4-ethylphenyl)pyridine-4-carboxylate
CID 172552381
methyl 6-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-2-carboxylate
CID 87563758
methyl 2-(2-phenylethynyl)pyridine-4-carboxylate
CID 22097571
methyl 2-[4-[2-[4-(1-morpholin-4-ylethyl)phenyl]ethynyl]phenyl]pyridine-4-carboxylate
CID 68755235
methyl 3-(3-formylphenyl)prop-2-ynoate
CID 122242925
methyl 5-[4-[2-(4-formylphenyl)ethynyl]phenyl]pyridine-3-carboxylate
CID 87562558
3-[2-[3-[2-(3-formylphenyl)ethynyl]phenyl]ethynyl]benzaldehyde
CID 163197805
methyl 4-[2-[3-[2-(3,4-dimethoxyphenyl)-2-oxoacetyl]phenyl]ethynyl]benzoate
CID 172869673
methyl 2-(1H-pyrazol-4-yl)pyridine-4-carboxylate
CID 170171280
methyl 3-bromo-5-formylbenzoate;methyl 3-formylbenzoate
CID 175788810
methyl 2-(4-chloro-3-fluorophenyl)pyridine-4-carboxylate
CID 66731831
methyl 3-(dibromomethyl)benzoate;methyl 3-formylbenzoate
CID 161282560

Frequently Asked Questions

What is the IUPAC name of methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate?
The IUPAC name of methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate (CID 87564014) is methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate.
What is the SMILES notation for methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate?
The canonical SMILES for methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate is COC(=O)c1ccnc(-c2ccc(C#Cc3cccc(C=O)c3)cc2)c1.
What is the InChIKey of methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate?
The InChIKey is BZMVSHHFWAGYME-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15NO3/c1-26-22(25)20-11-12-23-21(14-20)19-9-7-16(8-10-19)5-6-17-3-2-4-18(13-17)15-24/h2-4,7-15H,1H3.
What are the key properties of methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate?
methyl 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-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 2-[4-[2-(3-formylphenyl)ethynyl]phenyl]pyridine-4-carboxylate is sourced from PubChem (CID 87564014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).