ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate

C15H13F2NO3 — CID 947929

IUPACethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H13F2NO3/c1-3-5-18-8-10(15(20)21-4-2)14(19)9-6-11(16)12(17)7-13(9)18/h3,6-8H,1,4-5H2,2H3
InChIKeyGYIFFDWQCVWSOY-UHFFFAOYSA-N
MW293.27 g/mol
LogP2.64
Rot. Bonds4

About ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate

ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate (PubChem CID 947929) has the molecular formula C15H13F2NO3 and a molecular weight of 293.27 g/mol. Its IUPAC name is ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
PubChem CID947929
Molecular FormulaC15H13F2NO3
Molecular Weight293.27 g/mol
Exact Mass293.09
IUPAC Nameethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21
InChIInChI=1S/C15H13F2NO3/c1-3-5-18-8-10(15(20)21-4-2)14(19)9-6-11(16)12(17)7-13(9)18/h3,6-8H,1,4-5H2,2H3
InChIKeyGYIFFDWQCVWSOY-UHFFFAOYSA-N
XLogP2.64
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.27
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The IUPAC name of ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate (CID 947929) is ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate is C=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(F)cc21.
What is the InChIKey of ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The InChIKey is GYIFFDWQCVWSOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13F2NO3/c1-3-5-18-8-10(15(20)21-4-2)14(19)9-6-11(16)12(17)7-13(9)18/h3,6-8H,1,4-5H2,2H3.
What are the key properties of ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate has a molecular weight of 293.27 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6,7-difluoro-4-oxo-1-prop-2-enylquinoline-3-carboxylate is sourced from PubChem (CID 947929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).