ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate

C20H16F2N2O6 — CID 138556196

IUPACethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2CO)c2c(C)c([N+](=O)[O-])c(F)cc2c1=O
InChIInChI=1S/C20H16F2N2O6/c1-3-30-20(27)14-8-23(16-5-4-12(21)6-11(16)9-25)17-10(2)18(24(28)29)15(22)7-13(17)19(14)26/h4-8,25H,3,9H2,1-2H3
InChIKeyMUIHJAPBJJCDGJ-UHFFFAOYSA-N
MW418.35 g/mol
LogP3.15
Rot. Bonds5

About ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate

ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate (PubChem CID 138556196) has the molecular formula C20H16F2N2O6 and a molecular weight of 418.35 g/mol. Its IUPAC name is ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
PubChem CID138556196
Molecular FormulaC20H16F2N2O6
Molecular Weight418.35 g/mol
Exact Mass418.10
IUPAC Nameethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2ccc(F)cc2CO)c2c(C)c([N+](=O)[O-])c(F)cc2c1=O
InChIInChI=1S/C20H16F2N2O6/c1-3-30-20(27)14-8-23(16-5-4-12(21)6-11(16)9-25)17-10(2)18(24(28)29)15(22)7-13(17)19(14)26/h4-8,25H,3,9H2,1-2H3
InChIKeyMUIHJAPBJJCDGJ-UHFFFAOYSA-N
XLogP3.15
TPSA111.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.35
LogP ≤ 53.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1-(2,4-difluorophenyl)-5,6,7,8-tetrafluoro-4-oxoquinoline-3-carboxylate
CID 15070037
ethyl 8-chloro-1-[5-[(2,4-dimethoxyphenyl)methylamino]-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-5-nitro-4-oxoquinoline-3-carboxylate
CID 138556188
ethyl 1-(4-fluorophenyl)-8-methyl-7-(4-methylpiperazin-1-yl)-6-nitro-4-oxoquinoline-3-carboxylate
CID 10814129
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 15860364
1-[5-amino-4-fluoro-2-(hydroxymethyl)phenyl]-6,7-difluoro-8-methyl-4-oxoquinoline-3-carboxylic acid
CID 138556154
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
[3-ethoxycarbonyl-7,12-difluoro-14-(hydroxymethyl)-4-oxo-1-azatetracyclo[7.6.1.05,16.010,15]hexadeca-2,5,7,9(16),10,12,14-heptaen-8-yl]-methoxyazanium
CID 145419080
ethyl 5-acetyl-10,11-difluoro-14-oxo-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 134346950
ethyl 7-amino-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6-methoxy-8-methyl-4-oxoquinoline-3-carboxylate
CID 23284680
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 4-fluoro-2-nitrobenzoate
CID 46311379

Frequently Asked Questions

What is the IUPAC name of ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate (CID 138556196) is ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2ccc(F)cc2CO)c2c(C)c([N+](=O)[O-])c(F)cc2c1=O.
What is the InChIKey of ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate?
The InChIKey is MUIHJAPBJJCDGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F2N2O6/c1-3-30-20(27)14-8-23(16-5-4-12(21)6-11(16)9-25)17-10(2)18(24(28)29)15(22)7-13(17)19(14)26/h4-8,25H,3,9H2,1-2H3.
What are the key properties of ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate?
ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate has a molecular weight of 418.35 g/mol, XLogP of 3.15, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 138556196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).