2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate

C18H14BrNO4 — CID 2094673

IUPAC2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C18H14BrNO4/c19-12-5-7-13(8-6-12)23-9-10-24-18(22)15-11-17(21)20-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,20,21)
InChIKeyRKTJKHDJDBDBPT-UHFFFAOYSA-N
MW388.22 g/mol
LogP3.53
Rot. Bonds5

About 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate

2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate (PubChem CID 2094673) has the molecular formula C18H14BrNO4 and a molecular weight of 388.22 g/mol. Its IUPAC name is 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate.

Molecular Properties

Compound Name2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
PubChem CID2094673
Molecular FormulaC18H14BrNO4
Molecular Weight388.22 g/mol
Exact Mass387.01
IUPAC Name2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
SMILESO=C(OCCOc1ccc(Br)cc1)c1cc(=O)[nH]c2ccccc12
InChIInChI=1S/C18H14BrNO4/c19-12-5-7-13(8-6-12)23-9-10-24-18(22)15-11-17(21)20-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,20,21)
InChIKeyRKTJKHDJDBDBPT-UHFFFAOYSA-N
XLogP3.53
TPSA68.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.22
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methoxyphenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2431955
2-(3-methylphenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 2431953
(4-bromo-2-fluorophenyl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 8853363
2-(4-bromophenoxy)ethyl 1,4-dihydroxynaphthalene-2-carboxylate
CID 3511092
2-(3-bromophenoxy)ethyl 1H-indole-3-carboxylate
CID 7492982
phenacyl 2-oxo-1H-quinoline-4-carboxylate
CID 684408
2-O-[2-(4-bromophenoxy)ethyl] 1-O-undecyl benzene-1,2-dicarboxylate
CID 91731830
2-phenoxyethyl 2-(4-bromophenyl)quinoline-4-carboxylate
CID 4562617
2-(4-bromophenoxy)ethyl 3-methoxynaphthalene-2-carboxylate
CID 2416862
(2-chlorophenyl)methyl 2-oxo-1H-quinoline-4-carboxylate
CID 895054
[2-(4-methoxyanilino)-2-oxoethyl] 2-oxo-1H-quinoline-4-carboxylate
CID 2573596
2-(2-oxo-1,3-oxazolidin-3-yl)ethyl 2-oxo-1H-quinoline-4-carboxylate
CID 36510492

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate?
The IUPAC name of 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate (CID 2094673) is 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate.
What is the SMILES notation for 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate?
The canonical SMILES for 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate is O=C(OCCOc1ccc(Br)cc1)c1cc(=O)[nH]c2ccccc12.
What is the InChIKey of 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate?
The InChIKey is RKTJKHDJDBDBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrNO4/c19-12-5-7-13(8-6-12)23-9-10-24-18(22)15-11-17(21)20-16-4-2-1-3-14(15)16/h1-8,11H,9-10H2,(H,20,21).
What are the key properties of 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate?
2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate has a molecular weight of 388.22 g/mol, XLogP of 3.53, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromophenoxy)ethyl 2-oxo-1H-quinoline-4-carboxylate is sourced from PubChem (CID 2094673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).