ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

C16H14F3NO3 — CID 15717523

IUPACethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESC=CC(C)n1cc(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C16H14F3NO3/c1-4-8(3)20-7-10(16(22)23-5-2)15(21)9-6-11(17)12(18)13(19)14(9)20/h4,6-8H,1,5H2,2-3H3
InChIKeyBKPIYFHBRBUXNZ-UHFFFAOYSA-N
MW325.29 g/mol
LogP3.34
Rot. Bonds4

About ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 15717523) has the molecular formula C16H14F3NO3 and a molecular weight of 325.29 g/mol. Its IUPAC name is ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID15717523
Molecular FormulaC16H14F3NO3
Molecular Weight325.29 g/mol
Exact Mass325.09
IUPAC Nameethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESC=CC(C)n1cc(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C16H14F3NO3/c1-4-8(3)20-7-10(16(22)23-5-2)15(21)9-6-11(17)12(18)13(19)14(9)20/h4,6-8H,1,5H2,2-3H3
InChIKeyBKPIYFHBRBUXNZ-UHFFFAOYSA-N
XLogP3.34
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.29
LogP ≤ 53.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
CID 22167267
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 5,6,7-trifluoro-4-oxo-1-propan-2-ylquinoline-3-carboxylate
CID 167360941
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)-3-fluoro-3-(4-methoxyphenyl)sulfanylpropanoic acid
CID 134879802

Frequently Asked Questions

What is the IUPAC name of ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 15717523) is ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is C=CC(C)n1cc(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is BKPIYFHBRBUXNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14F3NO3/c1-4-8(3)20-7-10(16(22)23-5-2)15(21)9-6-11(17)12(18)13(19)14(9)20/h4,6-8H,1,5H2,2-3H3.
What are the key properties of ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 325.29 g/mol, XLogP of 3.34, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15717523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).