ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate

C15H11ClF3NO3 — CID 15094162

IUPACethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESC=C(CCl)n1cc(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C15H11ClF3NO3/c1-3-23-15(22)9-6-20(7(2)5-16)13-8(14(9)21)4-10(17)11(18)12(13)19/h4,6H,2-3,5H2,1H3
InChIKeyDXLAVYFENNYFFW-UHFFFAOYSA-N
MW345.70 g/mol
LogP3.31
Rot. Bonds4

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

ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 15094162) has the molecular formula C15H11ClF3NO3 and a molecular weight of 345.70 g/mol. Its IUPAC name is ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID15094162
Molecular FormulaC15H11ClF3NO3
Molecular Weight345.70 g/mol
Exact Mass345.04
IUPAC Nameethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESC=C(CCl)n1cc(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21
InChIInChI=1S/C15H11ClF3NO3/c1-3-23-15(22)9-6-20(7(2)5-16)13-8(14(9)21)4-10(17)11(18)12(13)19/h4,6H,2-3,5H2,1H3
InChIKeyDXLAVYFENNYFFW-UHFFFAOYSA-N
XLogP3.31
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.70
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-[(E)-N-acetyloxy-C-methylcarbonimidoyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10737875
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 1-[(4-bromophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10765548
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 2-(chloromethyl)-6,7-difluoro-10-oxo-4-oxa-1-azatricyclo[7.3.1.05,13]trideca-5(13),6,8,11-tetraene-11-carboxylate
CID 13309009
ethyl 7,8-difluoro-4-oxo-1-azatricyclo[7.4.1.05,14]tetradeca-2,5,7,9(14),11-pentaene-3-carboxylate
CID 169153087

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 15094162) is ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is C=C(CCl)n1cc(C(=O)OCC)c(=O)c2cc(F)c(F)c(F)c21.
What is the InChIKey of ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is DXLAVYFENNYFFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11ClF3NO3/c1-3-23-15(22)9-6-20(7(2)5-16)13-8(14(9)21)4-10(17)11(18)12(13)19/h4,6H,2-3,5H2,1H3.
What are the key properties of ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 345.70 g/mol, XLogP of 3.31, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15094162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).