diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate

C18H16F3NO5 — CID 10524013

IUPACdiethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1c(F)c(F)c2c(c1F)c(=O)c(C(=O)OCC)cn2C1CC1
InChIInChI=1S/C18H16F3NO5/c1-3-26-17(24)9-7-22(8-5-6-8)15-11(16(9)23)12(19)10(13(20)14(15)21)18(25)27-4-2/h7-8H,3-6H2,1-2H3
InChIKeyZTICQEKDOAPMFF-UHFFFAOYSA-N
MW383.32 g/mol
LogP3.11
Rot. Bonds5

About diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate

diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate (PubChem CID 10524013) has the molecular formula C18H16F3NO5 and a molecular weight of 383.32 g/mol. Its IUPAC name is diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate.

Molecular Properties

Compound Namediethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
PubChem CID10524013
Molecular FormulaC18H16F3NO5
Molecular Weight383.32 g/mol
Exact Mass383.10
IUPAC Namediethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate
SMILESCCOC(=O)c1c(F)c(F)c2c(c1F)c(=O)c(C(=O)OCC)cn2C1CC1
InChIInChI=1S/C18H16F3NO5/c1-3-26-17(24)9-7-22(8-5-6-8)15-11(16(9)23)12(19)10(13(20)14(15)21)18(25)27-4-2/h7-8H,3-6H2,1-2H3
InChIKeyZTICQEKDOAPMFF-UHFFFAOYSA-N
XLogP3.11
TPSA74.60 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.32
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 5-amino-1-cyclopropyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 14127986
ethyl 1-cyclopropyl-5-ethyl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 23359004
ethyl 5,6,7,8-tetrafluoro-1-[(1R,2R)-2-fluorocyclopropyl]-4-oxoquinoline-3-carboxylate
CID 67771319
ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 54477995
ethyl 7-(4-acetyl-3-methylpiperazin-1-yl)-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15729405
ethyl 8-bromo-1-cyclopropyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 11046932
ethyl 1-cyclopropyl-6,8-difluoro-7-iodo-4-oxoquinoline-3-carboxylate
CID 10669733
ethyl 1-cyclopropyl-7,8-difluoro-6-nitro-4-oxoquinoline-3-carboxylate
CID 139840412
ethyl 4-cyclopropyl-6-(2,6-dimethyl-4-pyridinyl)-5-fluoro-1-oxo-[1,4]benzodithiino[2,3-f]quinoline-2-carboxylate
CID 10006827
ethyl 1-cyclopropyl-5,6-dimethylidene-4-oxopyridine-3-carboxylate
CID 123582149
ethyl 1-cyclopropyl-6,7-difluoro-8-methyl-4-oxo-5-(prop-2-enoylamino)quinoline-3-carboxylate
CID 139799461
ethyl 8-chloro-1-cyclopropyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 18333191

Frequently Asked Questions

What is the IUPAC name of diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate?
The IUPAC name of diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate (CID 10524013) is diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate.
What is the SMILES notation for diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate?
The canonical SMILES for diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate is CCOC(=O)c1c(F)c(F)c2c(c1F)c(=O)c(C(=O)OCC)cn2C1CC1.
What is the InChIKey of diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate?
The InChIKey is ZTICQEKDOAPMFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16F3NO5/c1-3-26-17(24)9-7-22(8-5-6-8)15-11(16(9)23)12(19)10(13(20)14(15)21)18(25)27-4-2/h7-8H,3-6H2,1-2H3.
What are the key properties of diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate?
diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate has a molecular weight of 383.32 g/mol, XLogP of 3.11, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 1-cyclopropyl-5,7,8-trifluoro-4-oxoquinoline-3,6-dicarboxylate is sourced from PubChem (CID 10524013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).