ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate

C18H18F3NO3 — CID 175230605

IUPACethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate
SMILESCCOC(=O)C1(C2CC2)CN(C2CC2)c2c(cc(F)c(F)c2F)C1=O
InChIInChI=1S/C18H18F3NO3/c1-2-25-17(24)18(9-3-4-9)8-22(10-5-6-10)15-11(16(18)23)7-12(19)13(20)14(15)21/h7,9-10H,2-6,8H2,1H3
InChIKeyVGPJFWVZYUKWKK-UHFFFAOYSA-N
MW353.34 g/mol
LogP3.23
Rot. Bonds4

About ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate

ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate (PubChem CID 175230605) has the molecular formula C18H18F3NO3 and a molecular weight of 353.34 g/mol. Its IUPAC name is ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate
PubChem CID175230605
Molecular FormulaC18H18F3NO3
Molecular Weight353.34 g/mol
Exact Mass353.12
IUPAC Nameethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate
SMILESCCOC(=O)C1(C2CC2)CN(C2CC2)c2c(cc(F)c(F)c2F)C1=O
InChIInChI=1S/C18H18F3NO3/c1-2-25-17(24)18(9-3-4-9)8-22(10-5-6-10)15-11(16(18)23)7-12(19)13(20)14(15)21/h7,9-10H,2-6,8H2,1H3
InChIKeyVGPJFWVZYUKWKK-UHFFFAOYSA-N
XLogP3.23
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.34
LogP ≤ 53.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Related Compounds

8-(3-amino-2-methylazetidin-1-yl)-1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 19423805
1-cyclopropyl-3-ethoxycarbonyl-7-fluoro-8-(4-methylpiperazin-1-yl)-4-oxo-2H-benzo[b][1,8]naphthyridine-3-carboxylic acid
CID 139789989
ethyl (6R)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651048
ethyl (6S)-3-cyclopropyl-6-(2,6-difluorophenyl)-4-methyl-2-oxo-1,6-dihydropyrimidine-5-carboxylate
CID 8651049
ethyl 1-cyclopropyl-6,7-difluoro-2-(methylamino)-4-oxoquinoline-3-carboxylate
CID 139810521
1-cyclopropyl-6,7,8-trifluoro-3,4-dioxo-2H-quinoline-2-carboxylic acid
CID 67847462
diethyl (2R)-2-(1,3-dioxoisoindol-2-yl)cyclopropane-1,1-dicarboxylate
CID 169410251
ethyl 3-(1-acetyl-5,7-difluorospiro[2H-indole-3,4'-piperidine]-1'-yl)-8-azabicyclo[3.2.1]octane-8-carboxylate
CID 59433398
ethyl 1-cyclopropyl-5,6,7,8-tetrafluoro-4-oxoquinoline-2-carboxylate
CID 59002982
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 5,6-difluoro-3-oxo-1,2-dihydroindene-2-carboxylate
CID 122554456
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate?
The IUPAC name of ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate (CID 175230605) is ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate.
What is the SMILES notation for ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate?
The canonical SMILES for ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate is CCOC(=O)C1(C2CC2)CN(C2CC2)c2c(cc(F)c(F)c2F)C1=O.
What is the InChIKey of ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate?
The InChIKey is VGPJFWVZYUKWKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F3NO3/c1-2-25-17(24)18(9-3-4-9)8-22(10-5-6-10)15-11(16(18)23)7-12(19)13(20)14(15)21/h7,9-10H,2-6,8H2,1H3.
What are the key properties of ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate?
ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate has a molecular weight of 353.34 g/mol, XLogP of 3.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3-dicyclopropyl-6,7,8-trifluoro-4-oxo-2H-quinoline-3-carboxylate is sourced from PubChem (CID 175230605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).