4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate

C24H20Br2N2O6 — CID 68806216

IUPAC4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Br.COc1ccc2ncc(C(=O)O)c(Br)c2c1
InChIInChI=1S/C13H12BrNO3.C11H8BrNO3/c1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14;1-16-6-2-3-9-7(4-6)10(12)8(5-13-9)11(14)15/h4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15)
InChIKeyOLFLIHLXAHHBAF-UHFFFAOYSA-N
MW592.24 g/mol
LogP5.89
Rot. Bonds5

About 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate

4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate (PubChem CID 68806216) has the molecular formula C24H20Br2N2O6 and a molecular weight of 592.24 g/mol. Its IUPAC name is 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate.

Molecular Properties

Compound Name4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate
PubChem CID68806216
Molecular FormulaC24H20Br2N2O6
Molecular Weight592.24 g/mol
Exact Mass589.97
IUPAC Name4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate
SMILESCCOC(=O)c1cnc2ccc(OC)cc2c1Br.COc1ccc2ncc(C(=O)O)c(Br)c2c1
InChIInChI=1S/C13H12BrNO3.C11H8BrNO3/c1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14;1-16-6-2-3-9-7(4-6)10(12)8(5-13-9)11(14)15/h4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15)
InChIKeyOLFLIHLXAHHBAF-UHFFFAOYSA-N
XLogP5.89
TPSA107.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.24
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate with MolForge

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Related Compounds

ethyl 6-methoxy-4-(methylamino)quinoline-3-carboxylate
CID 46397911
ethyl 4-(3-bromo-4-methylanilino)-6-methoxyquinoline-3-carboxylate
CID 23903151
ethyl 4-(2-hydroxypropylamino)-6-methoxyquinoline-3-carboxylate
CID 2791600
3-[(3-ethoxycarbonyl-6-methoxyquinolin-4-yl)amino]benzoic acid;hydrochloride
CID 2790549
ethyl 4-(3-ethoxycarbonylanilino)-6-methoxyquinoline-3-carboxylate
CID 23885216
ethyl 4-(4-ethyl-1,4-diazepan-1-yl)-6-methoxyquinoline-3-carboxylate
CID 133388687
ethyl 2-bromo-4-methoxybenzoate
CID 46311272
methyl 4-bromo-6-(trifluoromethoxy)quinoline-3-carboxylate
CID 102614396
ethyl 2-bromo-5-methoxybenzoate
CID 43389585
ethyl 6-methoxyquinoxaline-2-carboxylate
CID 22917221
ethyl 4-[3-(1-hydroxyethyl)piperidin-1-yl]-6-methoxyquinoline-3-carboxylate
CID 133397813
ethyl 4-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-6-methoxyquinoline-3-carboxylate
CID 1032904

Frequently Asked Questions

What is the IUPAC name of 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate?
The IUPAC name of 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate (CID 68806216) is 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate.
What is the SMILES notation for 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate?
The canonical SMILES for 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate is CCOC(=O)c1cnc2ccc(OC)cc2c1Br.COc1ccc2ncc(C(=O)O)c(Br)c2c1.
What is the InChIKey of 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate?
The InChIKey is OLFLIHLXAHHBAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrNO3.C11H8BrNO3/c1-3-18-13(16)10-7-15-11-5-4-8(17-2)6-9(11)12(10)14;1-16-6-2-3-9-7(4-6)10(12)8(5-13-9)11(14)15/h4-7H,3H2,1-2H3;2-5H,1H3,(H,14,15).
What are the key properties of 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate?
4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate has a molecular weight of 592.24 g/mol, XLogP of 5.89, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-6-methoxyquinoline-3-carboxylic acid;ethyl 4-bromo-6-methoxyquinoline-3-carboxylate is sourced from PubChem (CID 68806216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).