[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

C24H20FN3O6 — CID 166435749

IUPAC[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20FN3O6/c1-13-8-19(14(2)27(13)16-4-3-5-17(10-16)28(32)33)22(29)12-34-24(31)20-11-23(30)26-21-9-15(25)6-7-18(20)21/h3-10,20H,11-12H2,1-2H3,(H,26,30)
InChIKeyXJHRYTOWDVGVDY-UHFFFAOYSA-N
MW465.44 g/mol
LogP3.99
Rot. Bonds6

About [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate

[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (PubChem CID 166435749) has the molecular formula C24H20FN3O6 and a molecular weight of 465.44 g/mol. Its IUPAC name is [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
PubChem CID166435749
Molecular FormulaC24H20FN3O6
Molecular Weight465.44 g/mol
Exact Mass465.13
IUPAC Name[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
SMILESCc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C24H20FN3O6/c1-13-8-19(14(2)27(13)16-4-3-5-17(10-16)28(32)33)22(29)12-34-24(31)20-11-23(30)26-21-9-15(25)6-7-18(20)21/h3-10,20H,11-12H2,1-2H3,(H,26,30)
InChIKeyXJHRYTOWDVGVDY-UHFFFAOYSA-N
XLogP3.99
TPSA120.54 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.44
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695935
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] cyclopropanecarboxylate
CID 2511242
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (7aS)-5-oxo-2,3,6,7-tetrahydropyrrolo[2,1-b][1,3]thiazole-7a-carboxylate
CID 25350909
[2-(4-carbamoylpiperidin-1-yl)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695824
[2-[benzyl(ethyl)amino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695717
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] (2S)-1-methylsulfonylpyrrolidine-2-carboxylate
CID 55943711
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 2-(4-nitro-1,3-dioxoisoindol-2-yl)acetate
CID 2588033
[2-[1-(3-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 4-methylsulfonyl-3-nitrobenzoate
CID 2620658
2-(2,6-dichlorophenoxy)ethyl 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46696152
[2-[bis(4-methoxyphenyl)methylamino]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46508106
[2-(cyclopentylcarbamoylamino)-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate
CID 46695916
1-[2-[1-(4-fluorophenyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 34349994

Frequently Asked Questions

What is the IUPAC name of [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The IUPAC name of [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate (CID 166435749) is [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is Cc1cc(C(=O)COC(=O)C2CC(=O)Nc3cc(F)ccc32)c(C)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
The InChIKey is XJHRYTOWDVGVDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN3O6/c1-13-8-19(14(2)27(13)16-4-3-5-17(10-16)28(32)33)22(29)12-34-24(31)20-11-23(30)26-21-9-15(25)6-7-18(20)21/h3-10,20H,11-12H2,1-2H3,(H,26,30).
What are the key properties of [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate?
[2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate has a molecular weight of 465.44 g/mol, XLogP of 3.99, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-oxoethyl] 7-fluoro-2-oxo-3,4-dihydro-1H-quinoline-4-carboxylate is sourced from PubChem (CID 166435749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).