ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

C14H15NO5 — CID 54266487

IUPACethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCCOC(=O)C(=Cc1ccccn1)C(=O)COC(C)=O
InChIInChI=1S/C14H15NO5/c1-3-19-14(18)12(13(17)9-20-10(2)16)8-11-6-4-5-7-15-11/h4-8H,3,9H2,1-2H3
InChIKeyRHCQXDNOCNIGJJ-UHFFFAOYSA-N
MW277.28 g/mol
LogP1.16
Rot. Bonds6

About ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate

ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (PubChem CID 54266487) has the molecular formula C14H15NO5 and a molecular weight of 277.28 g/mol. Its IUPAC name is ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.

Molecular Properties

Compound Nameethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
PubChem CID54266487
Molecular FormulaC14H15NO5
Molecular Weight277.28 g/mol
Exact Mass277.10
IUPAC Nameethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
SMILESCCOC(=O)C(=Cc1ccccn1)C(=O)COC(C)=O
InChIInChI=1S/C14H15NO5/c1-3-19-14(18)12(13(17)9-20-10(2)16)8-11-6-4-5-7-15-11/h4-8H,3,9H2,1-2H3
InChIKeyRHCQXDNOCNIGJJ-UHFFFAOYSA-N
XLogP1.16
TPSA82.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 51.16
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'}

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Related Compounds

ethyl (E)-2-amino-3-pyridin-2-ylprop-2-enoate
CID 134275499
ethyl (Z)-4-methyl-3-oxo-5-pyridin-2-ylpent-4-enoate
CID 70608228
ethyl 4-acetyloxy-2-[[2-[(2-methylphenyl)methoxy]phenyl]methylidene]-3-oxobutanoate
CID 54081147
ethyl 2-benzylidene-4-methoxy-3-oxobutanoate
CID 54573207
ethyl (Z)-2-cyano-3-[4-[(E)-2-pyridin-2-ylethenyl]phenyl]prop-2-enoate
CID 177466132
ethyl (Z)-2-(acetyloxymethyl)-3-phenylprop-2-enoate
CID 134918551
(2Z)-N-methoxy-N-methyl-3-oxo-2-(pyridin-2-ylmethylidene)butanamide
CID 11550424
ethyl 2-(2-ethoxycarbonyl-4-methoxy-3-oxobut-1-enyl)benzoate
CID 54475293
ethyl acetate;2-pyridin-2-ylacetic acid
CID 70044808
cyclohexyl (2E)-3-oxo-2-(pyridin-2-ylmethylidene)butanoate
CID 134112156
(Z)-2-ethoxycarbonyl-3-phenylprop-2-enoic acid
CID 643851
(E)-2,7,7-trimethyl-1-pyridin-2-yloct-1-ene-3,6-dione
CID 58441700

Frequently Asked Questions

What is the IUPAC name of ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The IUPAC name of ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate (CID 54266487) is ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate.
What is the SMILES notation for ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The canonical SMILES for ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is CCOC(=O)C(=Cc1ccccn1)C(=O)COC(C)=O.
What is the InChIKey of ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
The InChIKey is RHCQXDNOCNIGJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO5/c1-3-19-14(18)12(13(17)9-20-10(2)16)8-11-6-4-5-7-15-11/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate?
ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate has a molecular weight of 277.28 g/mol, XLogP of 1.16, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-acetyloxy-3-oxo-2-(pyridin-2-ylmethylidene)butanoate is sourced from PubChem (CID 54266487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).