ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

C18H10F4N2O5 — CID 15860364

IUPACethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc([N+](=O)[O-])c(F)cc2F)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C18H10F4N2O5/c1-2-29-18(26)9-7-23(14-5-11(20)10(19)3-8(14)17(9)25)15-6-16(24(27)28)13(22)4-12(15)21/h3-7H,2H2,1H3
InChIKeyHQYFVESMFLMEMQ-UHFFFAOYSA-N
MW410.28 g/mol
LogP3.63
Rot. Bonds4

About ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 15860364) has the molecular formula C18H10F4N2O5 and a molecular weight of 410.28 g/mol. Its IUPAC name is ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID15860364
Molecular FormulaC18H10F4N2O5
Molecular Weight410.28 g/mol
Exact Mass410.05
IUPAC Nameethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc([N+](=O)[O-])c(F)cc2F)c2cc(F)c(F)cc2c1=O
InChIInChI=1S/C18H10F4N2O5/c1-2-29-18(26)9-7-23(14-5-11(20)10(19)3-8(14)17(9)25)15-6-16(24(27)28)13(22)4-12(15)21/h3-7H,2H2,1H3
InChIKeyHQYFVESMFLMEMQ-UHFFFAOYSA-N
XLogP3.63
TPSA91.44 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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 7-chloro-6-fluoro-1-(1-methyl-4-nitropyrrol-2-yl)-4-oxoquinoline-3-carboxylate
CID 10340567
ethyl 6,7-difluoro-4-oxo-1-(1,3-thiazol-2-yl)quinoline-3-carboxylate
CID 11823896
ethyl 1-(cyclopropylmethyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 783417
ethyl 1-(2-nitrophenyl)indole-3-carboxylate
CID 102028903
6,7-difluoro-1-(4-fluoro-3-nitrophenyl)-4-oxoquinoline-3-carboxylic acid
CID 19090517
ethyl 1-(6-amino-3,5-difluoro-2-pyridinyl)-6-fluoro-7-[(2S)-2-methylazetidin-1-yl]-4-oxoquinoline-3-carboxylate
CID 125130373
ethyl 7-acetyl-6-fluoro-1-(4-fluorophenyl)-4-oxoquinoline-3-carboxylate
CID 70395461
ethyl 2-ethoxy-4-fluoro-5-nitrobenzoate
CID 59198570
ethane;ethyl 7-fluoro-4-oxo-6-phosphanyl-1-(4-phosphanyloxyphenyl)quinoline-3-carboxylate
CID 142119745
ethyl 7-chloro-1-[ethoxycarbonyl(methyl)amino]-6-nitro-4-oxoquinoline-3-carboxylate
CID 124928066
ethyl 6-fluoro-1-[4-fluoro-2-(hydroxymethyl)phenyl]-8-methyl-7-nitro-4-oxoquinoline-3-carboxylate
CID 138556196
ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54467666

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 15860364) is ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc([N+](=O)[O-])c(F)cc2F)c2cc(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is HQYFVESMFLMEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H10F4N2O5/c1-2-29-18(26)9-7-23(14-5-11(20)10(19)3-8(14)17(9)25)15-6-16(24(27)28)13(22)4-12(15)21/h3-7H,2H2,1H3.
What are the key properties of ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 410.28 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2,4-difluoro-5-nitrophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 15860364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).