ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

C19H11ClF4N2O4 — CID 54054955

IUPACethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(NC=O)c(F)cc2F)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H11ClF4N2O4/c1-2-30-19(29)9-6-26(14-5-13(25-7-27)10(21)4-11(14)22)17-8(18(9)28)3-12(23)16(24)15(17)20/h3-7H,2H2,1H3,(H,25,27)
InChIKeyLVOVXJLGFJNIQN-UHFFFAOYSA-N
MW442.75 g/mol
LogP3.95
Rot. Bonds5

About ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate

ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (PubChem CID 54054955) has the molecular formula C19H11ClF4N2O4 and a molecular weight of 442.75 g/mol. Its IUPAC name is ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
PubChem CID54054955
Molecular FormulaC19H11ClF4N2O4
Molecular Weight442.75 g/mol
Exact Mass442.03
IUPAC Nameethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate
SMILESCCOC(=O)c1cn(-c2cc(NC=O)c(F)cc2F)c2c(Cl)c(F)c(F)cc2c1=O
InChIInChI=1S/C19H11ClF4N2O4/c1-2-30-19(29)9-6-26(14-5-13(25-7-27)10(21)4-11(14)22)17-8(18(9)28)3-12(23)16(24)15(17)20/h3-7H,2H2,1H3,(H,25,27)
InChIKeyLVOVXJLGFJNIQN-UHFFFAOYSA-N
XLogP3.95
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500442.75
LogP ≤ 53.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Launch Full Analysis

Related Compounds

ethyl 7-chloro-1-(2,4-difluoro-5-formamidophenyl)-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54467666
ethyl 8-bromo-1-[2,4-difluoro-5-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 10973728
ethyl 1-[6-(tert-butylamino)-3-chloro-5-fluoro-2-pyridinyl]-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121286
ethyl 6,7,8-trifluoro-1-(4-methoxyphenyl)-4-oxoquinoline-3-carboxylate
CID 23359023
ethyl 6,7,8-trifluoro-1-(methylcarbamoyl)-4-oxoquinoline-3-carboxylate
CID 141456927
ethyl 1-(5-amino-2,3,4-trifluorophenyl)-7-chloro-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 54318442
ethyl 8-chloro-1-[5-chloro-3-fluoro-6-[(4-methoxyphenyl)methylamino]-2-pyridinyl]-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 22121268
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 1-acetamido-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 141213468
ethyl 7-chloro-6-fluoro-1-formamido-4-oxoquinoline-3-carboxylate
CID 3021289
[3-(aminomethyl)pyrrolidin-1-yl] 1-(5-amino-2,4-difluorophenyl)-8-chloro-6,7-difluoro-4-oxoquinoline-3-carboxylate
CID 57242814
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

Frequently Asked Questions

What is the IUPAC name of ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The IUPAC name of ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate (CID 54054955) is ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate.
What is the SMILES notation for ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The canonical SMILES for ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is CCOC(=O)c1cn(-c2cc(NC=O)c(F)cc2F)c2c(Cl)c(F)c(F)cc2c1=O.
What is the InChIKey of ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
The InChIKey is LVOVXJLGFJNIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H11ClF4N2O4/c1-2-30-19(29)9-6-26(14-5-13(25-7-27)10(21)4-11(14)22)17-8(18(9)28)3-12(23)16(24)15(17)20/h3-7H,2H2,1H3,(H,25,27).
What are the key properties of ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate?
ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate has a molecular weight of 442.75 g/mol, XLogP of 3.95, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 8-chloro-1-(2,4-difluoro-5-formamidophenyl)-6,7-difluoro-4-oxoquinoline-3-carboxylate is sourced from PubChem (CID 54054955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).