ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate

C15H15NO3 — CID 20741909

IUPACethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(c2ccccc2)C(C=O)=C1
InChIInChI=1S/C15H15NO3/c1-2-19-15(18)16-9-8-14(13(10-16)11-17)12-6-4-3-5-7-12/h3-11,14H,2H2,1H3
InChIKeyYJEBCSZBDBDTRI-UHFFFAOYSA-N
MW257.29 g/mol
LogP2.84
Rot. Bonds3

About ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate

ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate (PubChem CID 20741909) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
PubChem CID20741909
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Nameethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate
SMILESCCOC(=O)N1C=CC(c2ccccc2)C(C=O)=C1
InChIInChI=1S/C15H15NO3/c1-2-19-15(18)16-9-8-14(13(10-16)11-17)12-6-4-3-5-7-12/h3-11,14H,2H2,1H3
InChIKeyYJEBCSZBDBDTRI-UHFFFAOYSA-N
XLogP2.84
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate?
The IUPAC name of ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate (CID 20741909) is ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate.
What is the SMILES notation for ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate?
The canonical SMILES for ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate is CCOC(=O)N1C=CC(c2ccccc2)C(C=O)=C1.
What is the InChIKey of ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate?
The InChIKey is YJEBCSZBDBDTRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-2-19-15(18)16-9-8-14(13(10-16)11-17)12-6-4-3-5-7-12/h3-11,14H,2H2,1H3.
What are the key properties of ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate?
ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate has a molecular weight of 257.29 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-formyl-4-phenyl-4H-pyridine-1-carboxylate is sourced from PubChem (CID 20741909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).