ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate

C13H9F4NO4 — CID 141065908

IUPACethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)n(F)c2c(OC(F)F)cccc2c1=O
InChIInChI=1S/C13H9F4NO4/c1-2-21-12(20)8-10(19)6-4-3-5-7(22-13(15)16)9(6)18(17)11(8)14/h3-5,13H,2H2,1H3
InChIKeyNSMZVLZALMEWKW-UHFFFAOYSA-N
MW319.21 g/mol
LogP2.65
Rot. Bonds4

About ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 141065908) has the molecular formula C13H9F4NO4 and a molecular weight of 319.21 g/mol. Its IUPAC name is ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID141065908
Molecular FormulaC13H9F4NO4
Molecular Weight319.21 g/mol
Exact Mass319.05
IUPAC Nameethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1c(F)n(F)c2c(OC(F)F)cccc2c1=O
InChIInChI=1S/C13H9F4NO4/c1-2-21-12(20)8-10(19)6-4-3-5-7(22-13(15)16)9(6)18(17)11(8)14/h3-5,13H,2H2,1H3
InChIKeyNSMZVLZALMEWKW-UHFFFAOYSA-N
XLogP2.65
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.21
LogP ≤ 52.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Analyze ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 8-chloro-1,2-difluoro-4-oxoquinoline-3-carboxylate
CID 141380803
ethyl 2-(difluoromethoxy)-6-propanoylbenzoate
CID 134643032
ethyl 2-amino-3-(difluoromethoxy)-6-fluorobenzoate
CID 171011065
ethyl 3-[2-(difluoromethoxy)-6-fluorophenyl]-2,3-dihydroxypropanoate
CID 171866686
methyl 2-(difluoromethoxy)-6-fluorobenzoate
CID 59487507
ethyl 2-(difluoromethoxy)-3-fluorobenzoate
CID 170997086
ethyl 2,6-difluorobenzoate
CID 519631
ethyl 2-chloro-6-(difluoromethoxy)-4-fluorobenzoate
CID 171004532
ethyl 2-chlorosulfonyl-3-(difluoromethoxy)benzoate
CID 18434803
ethyl 8-amino-5-(difluoromethoxy)quinoline-7-carboxylate
CID 102741921
ethyl 2-(3-chloro-2-oxopropyl)-3-(difluoromethoxy)benzoate
CID 134643009
ethyl 3-(difluoromethoxy)-2-(3-ethoxy-3-oxopropyl)benzoate
CID 134641337

Frequently Asked Questions

What is the IUPAC name of ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate (CID 141065908) is ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1c(F)n(F)c2c(OC(F)F)cccc2c1=O.
What is the InChIKey of ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is NSMZVLZALMEWKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9F4NO4/c1-2-21-12(20)8-10(19)6-4-3-5-7(22-13(15)16)9(6)18(17)11(8)14/h3-5,13H,2H2,1H3.
What are the key properties of ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 319.21 g/mol, XLogP of 2.65, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-(difluoromethoxy)-1,2-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 141065908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).