(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate

C14H12F3NO3 — CID 175393794

IUPAC(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
SMILESCCC(=O)Oc1cn(CC)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H12F3NO3/c1-3-10(19)21-9-6-18(4-2)13-7(14(9)20)5-8(15)11(16)12(13)17/h5-6H,3-4H2,1-2H3
InChIKeyRMDPRRFNXCGMDR-UHFFFAOYSA-N
MW299.25 g/mol
LogP2.75
Rot. Bonds3

About (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate

(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate (PubChem CID 175393794) has the molecular formula C14H12F3NO3 and a molecular weight of 299.25 g/mol. Its IUPAC name is (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate.

Molecular Properties

Compound Name(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
PubChem CID175393794
Molecular FormulaC14H12F3NO3
Molecular Weight299.25 g/mol
Exact Mass299.08
IUPAC Name(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
SMILESCCC(=O)Oc1cn(CC)c2c(F)c(F)c(F)cc2c1=O
InChIInChI=1S/C14H12F3NO3/c1-3-10(19)21-9-6-18(4-2)13-7(14(9)20)5-8(15)11(16)12(13)17/h5-6H,3-4H2,1-2H3
InChIKeyRMDPRRFNXCGMDR-UHFFFAOYSA-N
XLogP2.75
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-pentan-3-ylquinoline-3-carboxamide
CID 56873052
ethyl (1-ethyl-6,8-difluoro-4-oxo-7-piperazin-1-ylquinolin-3-yl) carbonate
CID 70471151
difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 57131028
[7-(2,5-diazabicyclo[2.2.1]heptan-2-yl)-1-ethyl-6,8-difluoro-4-oxoquinolin-3-yl] hydrogen carbonate
CID 67938730
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
(7-chloro-1-ethyl-8-fluoro-4-oxoquinolin-3-yl) hydrogen carbonate
CID 67847624
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
cyclopropyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68801881
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182
1-ethyl-8-fluoro-6,7-dihydroxy-4-oxoquinoline-3-carboxamide
CID 90373252
(1-ethyl-6,7,8-trifluoro-5-methyl-4-oxoquinolin-3-yl) hydrogen carbonate
CID 70354424
1-butan-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylic acid
CID 82252176

Frequently Asked Questions

What is the IUPAC name of (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate?
The IUPAC name of (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate (CID 175393794) is (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate.
What is the SMILES notation for (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate?
The canonical SMILES for (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate is CCC(=O)Oc1cn(CC)c2c(F)c(F)c(F)cc2c1=O.
What is the InChIKey of (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate?
The InChIKey is RMDPRRFNXCGMDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12F3NO3/c1-3-10(19)21-9-6-18(4-2)13-7(14(9)20)5-8(15)11(16)12(13)17/h5-6H,3-4H2,1-2H3.
What are the key properties of (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate?
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate has a molecular weight of 299.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate is sourced from PubChem (CID 175393794), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).