diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate

C21H21F2NO7 — CID 22167267

IUPACdiethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(C(=O)OCC)C(=O)OCC)c(F)c21
InChIInChI=1S/C21H21F2NO7/c1-5-24-10-12(19(26)29-6-2)18(25)11-9-13(22)14(16(23)17(11)24)15(20(27)30-7-3)21(28)31-8-4/h5,9-10,15H,1,6-8H2,2-4H3
InChIKeyZBTOOBIMOUUCCP-UHFFFAOYSA-N
MW437.40 g/mol
LogP2.77
Rot. Bonds8

About diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate

diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate (PubChem CID 22167267) has the molecular formula C21H21F2NO7 and a molecular weight of 437.40 g/mol. Its IUPAC name is diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
PubChem CID22167267
Molecular FormulaC21H21F2NO7
Molecular Weight437.40 g/mol
Exact Mass437.13
IUPAC Namediethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
SMILESC=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(C(=O)OCC)C(=O)OCC)c(F)c21
InChIInChI=1S/C21H21F2NO7/c1-5-24-10-12(19(26)29-6-2)18(25)11-9-13(22)14(16(23)17(11)24)15(20(27)30-7-3)21(28)31-8-4/h5,9-10,15H,1,6-8H2,2-4H3
InChIKeyZBTOOBIMOUUCCP-UHFFFAOYSA-N
XLogP2.77
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.40
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 22167238
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
CID 22167213
ethyl 1-but-3-en-2-yl-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15717523
ethyl 1-ethenyl-6,7,8-trifluoro-5-methyl-4-oxoquinoline-3-carboxylate
CID 14651281
ethyl 1-cyclopropyl-8-ethenyl-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 19371459
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(3-chloroprop-1-en-2-yl)-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 15094162
ethyl 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 1-ethyl-6,7-difluoro-8-methoxy-4-oxoquinoline-3-carboxylate
CID 14099128
sodium (E)-2-(3-ethoxycarbonyl-6,7,8-trifluoro-4-oxoquinolin-1-yl)prop-1-en-1-olate
CID 134869628
ethyl 6,7,8-trifluoro-1-[hydroxymethyl(methyl)amino]-4-oxoquinoline-3-carboxylate
CID 11067470
ethyl 6,7-difluoro-1-[(1R,2S)-2-fluorocyclopropyl]-8-methyl-4-oxoquinoline-3-carboxylate
CID 70114933

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate?
The IUPAC name of diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate (CID 22167267) is diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate.
What is the SMILES notation for diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate?
The canonical SMILES for diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate is C=Cn1cc(C(=O)OCC)c(=O)c2cc(F)c(C(C(=O)OCC)C(=O)OCC)c(F)c21.
What is the InChIKey of diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate?
The InChIKey is ZBTOOBIMOUUCCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21F2NO7/c1-5-24-10-12(19(26)29-6-2)18(25)11-9-13(22)14(16(23)17(11)24)15(20(27)30-7-3)21(28)31-8-4/h5,9-10,15H,1,6-8H2,2-4H3.
What are the key properties of diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate?
diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate has a molecular weight of 437.40 g/mol, XLogP of 2.77, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate is sourced from PubChem (CID 22167267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).