[4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate

C16H13NO3 — CID 2132338

IUPAC[4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate
SMILESCC(=O)/C=C\c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H13NO3/c1-12(18)4-5-13-6-8-15(9-7-13)20-16(19)14-3-2-10-17-11-14/h2-11H,1H3/b5-4-
InChIKeyFEHZDCYLIHLYNG-PLNGDYQASA-N
MW267.28 g/mol
LogP2.90
Rot. Bonds4

About [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate

[4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate (PubChem CID 2132338) has the molecular formula C16H13NO3 and a molecular weight of 267.28 g/mol. Its IUPAC name is [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate
PubChem CID2132338
Molecular FormulaC16H13NO3
Molecular Weight267.28 g/mol
Exact Mass267.09
IUPAC Name[4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate
SMILESCC(=O)/C=C\c1ccc(OC(=O)c2cccnc2)cc1
InChIInChI=1S/C16H13NO3/c1-12(18)4-5-13-6-8-15(9-7-13)20-16(19)14-3-2-10-17-11-14/h2-11H,1H3/b5-4-
InChIKeyFEHZDCYLIHLYNG-PLNGDYQASA-N
XLogP2.90
TPSA56.26 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate?
The IUPAC name of [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate (CID 2132338) is [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate.
What is the SMILES notation for [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate?
The canonical SMILES for [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate is CC(=O)/C=C\c1ccc(OC(=O)c2cccnc2)cc1.
What is the InChIKey of [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate?
The InChIKey is FEHZDCYLIHLYNG-PLNGDYQASA-N. The full InChI is InChI=1S/C16H13NO3/c1-12(18)4-5-13-6-8-15(9-7-13)20-16(19)14-3-2-10-17-11-14/h2-11H,1H3/b5-4-.
What are the key properties of [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate?
[4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate has a molecular weight of 267.28 g/mol, XLogP of 2.90, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-3-oxobut-1-enyl]phenyl] pyridine-3-carboxylate is sourced from PubChem (CID 2132338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).