3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one

C15H13NO4 — CID 173126984

IUPAC3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one
SMILESC#CC(=O)C1C=C2C=CC=CN2C(=O)C1=C(O)OCC
InChIInChI=1S/C15H13NO4/c1-3-12(17)11-9-10-7-5-6-8-16(10)14(18)13(11)15(19)20-4-2/h1,5-9,11,19H,4H2,2H3
InChIKeyJCONLRHUXTVURA-UHFFFAOYSA-N
MW271.27 g/mol
LogP1.42
Rot. Bonds3

About 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one

3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one (PubChem CID 173126984) has the molecular formula C15H13NO4 and a molecular weight of 271.27 g/mol. Its IUPAC name is 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one.

Molecular Properties

Compound Name3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one
PubChem CID173126984
Molecular FormulaC15H13NO4
Molecular Weight271.27 g/mol
Exact Mass271.08
IUPAC Name3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one
SMILESC#CC(=O)C1C=C2C=CC=CN2C(=O)C1=C(O)OCC
InChIInChI=1S/C15H13NO4/c1-3-12(17)11-9-10-7-5-6-8-16(10)14(18)13(11)15(19)20-4-2/h1,5-9,11,19H,4H2,2H3
InChIKeyJCONLRHUXTVURA-UHFFFAOYSA-N
XLogP1.42
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.27
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_2', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl prop-2-ynoate
CID 12182
ethyl prop-2-ynoate;propanoic acid
CID 175189820
4-[2-(4-methylthiophen-2-yl)-3-oxo-2H-indolizin-1-yl]-2,4-dioxobutanoic acid
CID 70508000
ethyl 2-[4-(1H-triazolo[1,5-a]pyridin-2-yl)pyridin-1-ium-1-yl]acetate bromide
CID 88784923
ethyl 2-(6-hydroxy-2-oxo-1,6-dihydropyrimidin-3-yl)acetate
CID 155378640
ethyl 1,2-dimethyl-3,6-dihydro-2H-pyridine-5-carboxylate;oxalic acid
CID 67909631
diethyl 2,4-dicyano-2-methoxyquinolizine-1,3-dicarboxylate
CID 175138391
ethyl 4-(2-ethoxy-2-oxoethyl)-2-oxopyrrolidine-1-carboxylate
CID 70439000
[(3R,4R)-4-benzoyloxy-1-(2-ethoxy-2-oxoethyl)-2,5-dioxopyrrolidin-3-yl] benzoate
CID 1020607
ethyl 2H-pyrido[1,2-a]pyrimidine-2-carboxylate
CID 141053128
ethyl 2-oxo-3H-azepine-1-carboxylate
CID 142847563
ethyl 2,5-dioxopiperidine-1-carboxylate
CID 59656581

Frequently Asked Questions

What is the IUPAC name of 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one?
The IUPAC name of 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one (CID 173126984) is 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one.
What is the SMILES notation for 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one?
The canonical SMILES for 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one is C#CC(=O)C1C=C2C=CC=CN2C(=O)C1=C(O)OCC.
What is the InChIKey of 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one?
The InChIKey is JCONLRHUXTVURA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13NO4/c1-3-12(17)11-9-10-7-5-6-8-16(10)14(18)13(11)15(19)20-4-2/h1,5-9,11,19H,4H2,2H3.
What are the key properties of 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one?
3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one has a molecular weight of 271.27 g/mol, XLogP of 1.42, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[ethoxy(hydroxy)methylidene]-2-prop-2-ynoyl-2H-quinolizin-4-one is sourced from PubChem (CID 173126984), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).