ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

C20H17F3N2O5 — CID 54477995

IUPACethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(CC(=O)OCCC#N)c(F)c(F)c2c1=O
InChIInChI=1S/C20H17F3N2O5/c1-2-29-20(28)12-9-25(10-4-5-10)18-14(19(12)27)17(23)15(21)11(16(18)22)8-13(26)30-7-3-6-24/h9-10H,2-5,7-8H2,1H3
InChIKeyXMYJDCHPAGOTHL-UHFFFAOYSA-N
MW422.36 g/mol
LogP2.93
Rot. Bonds7

About ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate

ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate (PubChem CID 54477995) has the molecular formula C20H17F3N2O5 and a molecular weight of 422.36 g/mol. Its IUPAC name is ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
PubChem CID54477995
Molecular FormulaC20H17F3N2O5
Molecular Weight422.36 g/mol
Exact Mass422.11
IUPAC Nameethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(C2CC2)c2c(F)c(CC(=O)OCCC#N)c(F)c(F)c2c1=O
InChIInChI=1S/C20H17F3N2O5/c1-2-29-20(28)12-9-25(10-4-5-10)18-14(19(12)27)17(23)15(21)11(16(18)22)8-13(26)30-7-3-6-24/h9-10H,2-5,7-8H2,1H3
InChIKeyXMYJDCHPAGOTHL-UHFFFAOYSA-N
XLogP2.93
TPSA98.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.36
LogP ≤ 52.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate (CID 54477995) is ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(C2CC2)c2c(F)c(CC(=O)OCCC#N)c(F)c(F)c2c1=O.
What is the InChIKey of ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is XMYJDCHPAGOTHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N2O5/c1-2-29-20(28)12-9-25(10-4-5-10)18-14(19(12)27)17(23)15(21)11(16(18)22)8-13(26)30-7-3-6-24/h9-10H,2-5,7-8H2,1H3.
What are the key properties of ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate?
ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 422.36 g/mol, XLogP of 2.93, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 7-[2-(2-cyanoethoxy)-2-oxoethyl]-1-cyclopropyl-5,6,8-trifluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54477995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).