[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate

C19H17NO5 — CID 2325697

IUPAC[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate
SMILESCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccncc2)cc1)C(C)=O
InChIInChI=1S/C19H17NO5/c1-3-24-19(23)17(13(2)21)12-14-4-6-16(7-5-14)25-18(22)15-8-10-20-11-9-15/h4-12H,3H2,1-2H3/b17-12+
InChIKeyBLEQHEPFRDCZTK-SFQUDFHCSA-N
MW339.35 g/mol
LogP2.84
Rot. Bonds6

About [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate

[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate (PubChem CID 2325697) has the molecular formula C19H17NO5 and a molecular weight of 339.35 g/mol. Its IUPAC name is [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate.

Molecular Properties

Compound Name[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate
PubChem CID2325697
Molecular FormulaC19H17NO5
Molecular Weight339.35 g/mol
Exact Mass339.11
IUPAC Name[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate
SMILESCCOC(=O)/C(=C/c1ccc(OC(=O)c2ccncc2)cc1)C(C)=O
InChIInChI=1S/C19H17NO5/c1-3-24-19(23)17(13(2)21)12-14-4-6-16(7-5-14)25-18(22)15-8-10-20-11-9-15/h4-12H,3H2,1-2H3/b17-12+
InChIKeyBLEQHEPFRDCZTK-SFQUDFHCSA-N
XLogP2.84
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.35
LogP ≤ 52.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate?
The IUPAC name of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate (CID 2325697) is [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate.
What is the SMILES notation for [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate?
The canonical SMILES for [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate is CCOC(=O)/C(=C/c1ccc(OC(=O)c2ccncc2)cc1)C(C)=O.
What is the InChIKey of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate?
The InChIKey is BLEQHEPFRDCZTK-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H17NO5/c1-3-24-19(23)17(13(2)21)12-14-4-6-16(7-5-14)25-18(22)15-8-10-20-11-9-15/h4-12H,3H2,1-2H3/b17-12+.
What are the key properties of [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate?
[4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate has a molecular weight of 339.35 g/mol, XLogP of 2.84, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-2-ethoxycarbonyl-3-oxobut-1-enyl]phenyl] pyridine-4-carboxylate is sourced from PubChem (CID 2325697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).