ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate

C15H15NO4 — CID 54680570

IUPACethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIInChI=1S/C15H15NO4/c1-3-9-16-11-8-6-5-7-10(11)13(17)12(14(16)18)15(19)20-4-2/h3,5-8,17H,1,4,9H2,2H3
InChIKeyPNHFETLUVCAYSS-UHFFFAOYSA-N
MW273.29 g/mol
LogP2.07
Rot. Bonds4

About ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate

ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate (PubChem CID 54680570) has the molecular formula C15H15NO4 and a molecular weight of 273.29 g/mol. Its IUPAC name is ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate
PubChem CID54680570
Molecular FormulaC15H15NO4
Molecular Weight273.29 g/mol
Exact Mass273.10
IUPAC Nameethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21
InChIInChI=1S/C15H15NO4/c1-3-9-16-11-8-6-5-7-10(11)13(17)12(14(16)18)15(19)20-4-2/h3,5-8,17H,1,4,9H2,2H3
InChIKeyPNHFETLUVCAYSS-UHFFFAOYSA-N
XLogP2.07
TPSA68.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.29
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate?
The IUPAC name of ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate (CID 54680570) is ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate?
The canonical SMILES for ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate is C=CCn1c(=O)c(C(=O)OCC)c(O)c2ccccc21.
What is the InChIKey of ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate?
The InChIKey is PNHFETLUVCAYSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO4/c1-3-9-16-11-8-6-5-7-10(11)13(17)12(14(16)18)15(19)20-4-2/h3,5-8,17H,1,4,9H2,2H3.
What are the key properties of ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate?
ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate has a molecular weight of 273.29 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-hydroxy-2-oxo-1-prop-2-enylquinoline-3-carboxylate is sourced from PubChem (CID 54680570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).