di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

C18H18BClFNO7 — CID 10938820

IUPACdi(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCC(=O)OB(OC(=O)CC)OC(=O)c1cn(CC)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H18BClFNO7/c1-4-15(23)27-19(28-16(24)5-2)29-18(26)11-9-22(6-3)14-8-12(20)13(21)7-10(14)17(11)25/h7-9H,4-6H2,1-3H3
InChIKeyHGUDMYKXRUJBOF-UHFFFAOYSA-N
MW425.61 g/mol
LogP2.86
Rot. Bonds7

About di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate

di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (PubChem CID 10938820) has the molecular formula C18H18BClFNO7 and a molecular weight of 425.61 g/mol. Its IUPAC name is di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Namedi(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
PubChem CID10938820
Molecular FormulaC18H18BClFNO7
Molecular Weight425.61 g/mol
Exact Mass425.08
IUPAC Namedi(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate
SMILESCCC(=O)OB(OC(=O)CC)OC(=O)c1cn(CC)c2cc(Cl)c(F)cc2c1=O
InChIInChI=1S/C18H18BClFNO7/c1-4-15(23)27-19(28-16(24)5-2)29-18(26)11-9-22(6-3)14-8-12(20)13(21)7-10(14)17(11)25/h7-9H,4-6H2,1-3H3
InChIKeyHGUDMYKXRUJBOF-UHFFFAOYSA-N
XLogP2.86
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.61
LogP ≤ 52.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate with MolForge

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Related Compounds

methyl 1-ethyl-6-fluoro-4-oxo-7-(trifluoromethylsulfonyloxy)quinoline-3-carboxylate
CID 54222124
7-chloro-6-fluoro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 70388176
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
1-ethyl-6-fluoro-7-(hydroxyamino)-4-oxoquinoline-3-carboxylic acid
CID 14148324
difluoroboranyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 57131028
ethyl 7-chloro-1-ethyl-4-oxo-6-piperidin-1-ylquinoline-3-carboxylate
CID 141190210
2-[(1-ethyl-6,7-difluoro-4-oxoquinoline-3-carbonyl)amino]acetic acid
CID 23117845
7-chloro-1-ethyl-6-fluoro-4-oxo-N-[(E)-[(2S,3S,4R)-2,3,4,5-tetrahydroxypentylidene]amino]quinoline-3-carboxamide
CID 10873416
ethyl 6-ethoxy-1-ethyl-7-fluoro-4-oxoquinoline-3-carboxylate
CID 744481
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
ethyl 7-chloro-1-ethyl-6-morpholin-4-yl-4-oxoquinoline-3-carboxylate
CID 141190183
3-acetyl-7-chloro-1-ethyl-6-piperidin-1-ylquinolin-4-one
CID 127052342

Frequently Asked Questions

What is the IUPAC name of di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate (CID 10938820) is di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is CCC(=O)OB(OC(=O)CC)OC(=O)c1cn(CC)c2cc(Cl)c(F)cc2c1=O.
What is the InChIKey of di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is HGUDMYKXRUJBOF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18BClFNO7/c1-4-15(23)27-19(28-16(24)5-2)29-18(26)11-9-22(6-3)14-8-12(20)13(21)7-10(14)17(11)25/h7-9H,4-6H2,1-3H3.
What are the key properties of di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate?
di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 425.61 g/mol, XLogP of 2.86, 7 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for di(propanoyloxy)boranyl 7-chloro-1-ethyl-6-fluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 10938820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).