[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate

C19H14BrNO4 — CID 1217057

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate
SMILESCc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1
InChIInChI=1S/C19H14BrNO4/c1-11-2-7-16-14(8-11)15(9-18(23)21-16)19(24)25-10-17(22)12-3-5-13(20)6-4-12/h2-9H,10H2,1H3,(H,21,23)
InChIKeyYKQSTZJMJIUSCA-UHFFFAOYSA-N
MW400.23 g/mol
LogP3.64
Rot. Bonds4

About [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate (PubChem CID 1217057) has the molecular formula C19H14BrNO4 and a molecular weight of 400.23 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate
PubChem CID1217057
Molecular FormulaC19H14BrNO4
Molecular Weight400.23 g/mol
Exact Mass399.01
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate
SMILESCc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1
InChIInChI=1S/C19H14BrNO4/c1-11-2-7-16-14(8-11)15(9-18(23)21-16)19(24)25-10-17(22)12-3-5-13(20)6-4-12/h2-9H,10H2,1H3,(H,21,23)
InChIKeyYKQSTZJMJIUSCA-UHFFFAOYSA-N
XLogP3.64
TPSA76.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.23
LogP ≤ 53.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
[2-(4-tert-butylphenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 7761796
[2-(4-acetamidophenyl)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 8789495
[(2S)-butan-2-yl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate
CID 26870444
[2-(4-bromophenyl)-2-oxoethyl] 2-(4-heptylphenyl)-6-methylquinoline-4-carboxylate
CID 2063983
[2-(4-bromophenyl)-2-oxoethyl] 2,5-dimethylfuran-3-carboxylate
CID 2584960
[2-(4-bromophenyl)-2-oxoethyl] 4-fluoro-2-methylbenzoate
CID 4675780
bis[2-(4-bromophenyl)-2-oxoethyl] 4,5-dichlorobenzene-1,2-dicarboxylate
CID 3112620
[2-(4-bromophenyl)-2-oxoethyl] 7-chloro-8-methyl-2-(4-methylphenyl)quinoline-4-carboxylate
CID 3485535
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573641
2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2094673

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate (CID 1217057) is [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate is Cc1ccc2[nH]c(=O)cc(C(=O)OCC(=O)c3ccc(Br)cc3)c2c1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is YKQSTZJMJIUSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H14BrNO4/c1-11-2-7-16-14(8-11)15(9-18(23)21-16)19(24)25-10-17(22)12-3-5-13(20)6-4-12/h2-9H,10H2,1H3,(H,21,23).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 400.23 g/mol, XLogP of 3.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 6-methyl-2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 1217057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).