ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate

C16H13F4NO3 — CID 53415822

IUPACethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(F)(F)F)cc21
InChIInChI=1S/C16H13F4NO3/c1-3-5-21-8-10(15(23)24-4-2)14(22)9-6-12(17)11(7-13(9)21)16(18,19)20/h3,6-8H,1,4-5H2,2H3
InChIKeyPZQQYDUFJYLEJY-UHFFFAOYSA-N
MW343.28 g/mol
LogP3.52
Rot. Bonds4

About ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate

ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate (PubChem CID 53415822) has the molecular formula C16H13F4NO3 and a molecular weight of 343.28 g/mol. Its IUPAC name is ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
PubChem CID53415822
Molecular FormulaC16H13F4NO3
Molecular Weight343.28 g/mol
Exact Mass343.08
IUPAC Nameethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(F)(F)F)cc21
InChIInChI=1S/C16H13F4NO3/c1-3-5-21-8-10(15(23)24-4-2)14(22)9-6-12(17)11(7-13(9)21)16(18,19)20/h3,6-8H,1,4-5H2,2H3
InChIKeyPZQQYDUFJYLEJY-UHFFFAOYSA-N
XLogP3.52
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 53.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-fluoro-4-oxo-1-(pyridin-4-ylmethyl)-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418743
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
CID 166001599
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 7-ethenyl-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 15636889
ethyl 4-oxo-1-propyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53418149
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
CID 22167267
ethyl 7-chloro-6-fluoro-4-oxo-1-[[1-[4-(trifluoromethyl)phenyl]triazol-4-yl]methyl]quinoline-3-carboxylate
CID 139224733
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate (CID 53415822) is ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate is C=CCn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(F)(F)F)cc21.
What is the InChIKey of ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate?
The InChIKey is PZQQYDUFJYLEJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13F4NO3/c1-3-5-21-8-10(15(23)24-4-2)14(22)9-6-12(17)11(7-13(9)21)16(18,19)20/h3,6-8H,1,4-5H2,2H3.
What are the key properties of ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate?
ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate has a molecular weight of 343.28 g/mol, XLogP of 3.52, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate is sourced from PubChem (CID 53415822), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).