methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate

C19H16BrNO5 — CID 134603736

IUPACmethyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OCCOc3ccccc3)c(Br)cc2c1=O
InChIInChI=1S/C19H16BrNO5/c1-24-19(23)14-11-21-16-10-17(15(20)9-13(16)18(14)22)26-8-7-25-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,21,22)
InChIKeyLQGJAVGTQIDXEJ-UHFFFAOYSA-N
MW418.24 g/mol
LogP3.54
Rot. Bonds6

About methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate

methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (PubChem CID 134603736) has the molecular formula C19H16BrNO5 and a molecular weight of 418.24 g/mol. Its IUPAC name is methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.

Molecular Properties

Compound Namemethyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
PubChem CID134603736
Molecular FormulaC19H16BrNO5
Molecular Weight418.24 g/mol
Exact Mass417.02
IUPAC Namemethyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
SMILESCOC(=O)c1c[nH]c2cc(OCCOc3ccccc3)c(Br)cc2c1=O
InChIInChI=1S/C19H16BrNO5/c1-24-19(23)14-11-21-16-10-17(15(20)9-13(16)18(14)22)26-8-7-25-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,21,22)
InChIKeyLQGJAVGTQIDXEJ-UHFFFAOYSA-N
XLogP3.54
TPSA77.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.24
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

Nequinate
CID 26383
6-Butyl-4-hydroxy-3-methoxycarbonyl-7-beta-phenoxyethoxyquinoline
CID 193550
ethyl 6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 132553883
methyl 4-oxo-6-pentyl-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877888
methyl 6-ethyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877891
methyl 4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate
CID 140877893
methyl 4-oxo-7-(2-phenoxyethoxy)-6-propyl-1H-quinoline-3-carboxylate
CID 140877917
6-butyl-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylic acid
CID 140877925
methyl 4-oxo-7-(3-phenylpropoxy)-1H-quinoline-3-carboxylate
CID 140877936
ethyl 7-methoxy-2-(m-tolyl)-4-oxo-1H-quinoline-3-carboxylate
CID 46884041
ethyl 2-(3-acetylphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71453506
ethyl 2-(3-isopropoxyphenyl)-7-methoxy-4-oxo-1H-quinoline-3-carboxylate
CID 71453508

Frequently Asked Questions

What is the IUPAC name of methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The IUPAC name of methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate (CID 134603736) is methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate.
What is the SMILES notation for methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The canonical SMILES for methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is COC(=O)c1c[nH]c2cc(OCCOc3ccccc3)c(Br)cc2c1=O.
What is the InChIKey of methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
The InChIKey is LQGJAVGTQIDXEJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16BrNO5/c1-24-19(23)14-11-21-16-10-17(15(20)9-13(16)18(14)22)26-8-7-25-12-5-3-2-4-6-12/h2-6,9-11H,7-8H2,1H3,(H,21,22).
What are the key properties of methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate?
methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate has a molecular weight of 418.24 g/mol, XLogP of 3.54, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-bromo-4-oxo-7-(2-phenoxyethoxy)-1H-quinoline-3-carboxylate is sourced from PubChem (CID 134603736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).