difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate

C13H10BF4NO4 — CID 57131028

IUPACdifluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OB(F)F)c(=O)c2cc(F)c(F)c(OC)c21
InChIInChI=1S/C13H10BF4NO4/c1-3-19-5-7(13(21)23-14(17)18)11(20)6-4-8(15)9(16)12(22-2)10(6)19/h4-5H,3H2,1-2H3
InChIKeyOUIQGCDOCAALHV-UHFFFAOYSA-N
MW331.03 g/mol
LogP2.39
Rot. Bonds4

About difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate

difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate (PubChem CID 57131028) has the molecular formula C13H10BF4NO4 and a molecular weight of 331.03 g/mol. Its IUPAC name is difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namedifluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
PubChem CID57131028
Molecular FormulaC13H10BF4NO4
Molecular Weight331.03 g/mol
Exact Mass331.06
IUPAC Namedifluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
SMILESCCn1cc(C(=O)OB(F)F)c(=O)c2cc(F)c(F)c(OC)c21
InChIInChI=1S/C13H10BF4NO4/c1-3-19-5-7(13(21)23-14(17)18)11(20)6-4-8(15)9(16)12(22-2)10(6)19/h4-5H,3H2,1-2H3
InChIKeyOUIQGCDOCAALHV-UHFFFAOYSA-N
XLogP2.39
TPSA57.53 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.03
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-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 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
cyclopropyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 68801881
difluoroboranyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methoxy-4-oxoquinoline-3-carboxylate
CID 12993653
(1-ethyl-6,7,8-trifluoro-4-oxoquinolin-3-yl) propanoate
CID 175393794
1-ethyl-6,7,8-trifluoro-N-methyl-4-oxo-N-pentan-3-ylquinoline-3-carboxamide
CID 56873052
difluoroboranyl 1-cyclopropyl-8-(difluoromethoxy)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15282972
7-ethoxy-1-ethyl-6,8-difluoro-4-oxoquinoline-3-carboxylic acid
CID 171060805
di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
CID 10938820
cyclopropyl 1-ethyl-6,7-difluoro-8-(2-morpholin-3-ylethoxy)-4-oxoquinoline-3-carboxylate
CID 67042838
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
1-ethyl-8-fluoro-6,7-dihydroxy-4-oxoquinoline-3-carboxamide
CID 90373252
boric acid;1-cyclopropyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylic acid
CID 66924300

Frequently Asked Questions

What is the IUPAC name of difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The IUPAC name of difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate (CID 57131028) is difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The canonical SMILES for difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate is CCn1cc(C(=O)OB(F)F)c(=O)c2cc(F)c(F)c(OC)c21.
What is the InChIKey of difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
The InChIKey is OUIQGCDOCAALHV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10BF4NO4/c1-3-19-5-7(13(21)23-14(17)18)11(20)6-4-8(15)9(16)12(22-2)10(6)19/h4-5H,3H2,1-2H3.
What are the key properties of difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate?
difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate has a molecular weight of 331.03 g/mol, XLogP of 2.39, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 57131028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).