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

C25H23F2NO7 — CID 22167213

IUPACdiethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
SMILESCCOC(=O)c1cn(-c2ccccc2)c2c(F)c(C(C(=O)OCC)C(=O)OCC)c(F)cc2c1=O
InChIInChI=1S/C25H23F2NO7/c1-4-33-23(30)16-13-28(14-10-8-7-9-11-14)21-15(22(16)29)12-17(26)18(20(21)27)19(24(31)34-5-2)25(32)35-6-3/h7-13,19H,4-6H2,1-3H3
InChIKeyWZNWSANDLVNATO-UHFFFAOYSA-N
MW487.46 g/mol
LogP3.66
Rot. Bonds8

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

diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate (PubChem CID 22167213) has the molecular formula C25H23F2NO7 and a molecular weight of 487.46 g/mol. Its IUPAC name is diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate.

Molecular Properties

Compound Namediethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
PubChem CID22167213
Molecular FormulaC25H23F2NO7
Molecular Weight487.46 g/mol
Exact Mass487.14
IUPAC Namediethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate
SMILESCCOC(=O)c1cn(-c2ccccc2)c2c(F)c(C(C(=O)OCC)C(=O)OCC)c(F)cc2c1=O
InChIInChI=1S/C25H23F2NO7/c1-4-33-23(30)16-13-28(14-10-8-7-9-11-14)21-15(22(16)29)12-17(26)18(20(21)27)19(24(31)34-5-2)25(32)35-6-3/h7-13,19H,4-6H2,1-3H3
InChIKeyWZNWSANDLVNATO-UHFFFAOYSA-N
XLogP3.66
TPSA100.90 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.46
LogP ≤ 53.66
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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Related Compounds

diethyl 2-(1-ethenyl-3-ethoxycarbonyl-6,8-difluoro-4-oxoquinolin-7-yl)propanedioate
CID 22167267
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylic acid;ethyl 10,11-difluoro-14-oxo-8-thia-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2,4,6,9(17),10,12,15-heptaene-15-carboxylate
CID 158317928
ethyl 7-(1-cyano-2-ethoxy-2-oxoethyl)-1-ethenyl-6,8-difluoro-4-oxoquinoline-3-carboxylate
CID 22167238
ethyl 10,11-difluoro-14-oxo-5-phenyl-8-oxa-1-azatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 11661700
ethyl 1-(2-ethoxy-2-oxo-1-phenylethyl)-6,8-difluoro-7-(4-methylpiperazin-1-yl)-4-oxoquinoline-3-carboxylate
CID 46176185
14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylic acid;ethyl 14,15-difluoro-18-oxo-12-oxa-1-azapentacyclo[11.7.1.02,11.05,10.017,21]henicosa-2(11),3,5,7,9,13(21),14,16,19-nonaene-19-carboxylate
CID 159165421
ethyl 5-benzoyl-10,11-difluoro-14-oxo-1,8-diazatetracyclo[7.7.1.02,7.013,17]heptadeca-2(7),3,5,9(17),10,12,15-heptaene-15-carboxylate
CID 58744864
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 1-[acetyl(methyl)amino]-6,7-difluoro-4-oxo-8-phenylmethoxyquinoline-3-carboxylate
CID 139603816
[6,7,8-trifluoro-1-(4-methylphenyl)-4-oxoquinolin-3-yl] hydrogen carbonate
CID 70471182

Frequently Asked Questions

What is the IUPAC name of diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate?
The IUPAC name of diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate (CID 22167213) is diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate.
What is the SMILES notation for diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate?
The canonical SMILES for diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate is CCOC(=O)c1cn(-c2ccccc2)c2c(F)c(C(C(=O)OCC)C(=O)OCC)c(F)cc2c1=O.
What is the InChIKey of diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate?
The InChIKey is WZNWSANDLVNATO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23F2NO7/c1-4-33-23(30)16-13-28(14-10-8-7-9-11-14)21-15(22(16)29)12-17(26)18(20(21)27)19(24(31)34-5-2)25(32)35-6-3/h7-13,19H,4-6H2,1-3H3.
What are the key properties of diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate?
diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate has a molecular weight of 487.46 g/mol, XLogP of 3.66, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-(3-ethoxycarbonyl-6,8-difluoro-4-oxo-1-phenylquinolin-7-yl)propanedioate is sourced from PubChem (CID 22167213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).