[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

C23H16BrNO4 — CID 5114690

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)o1
InChIInChI=1S/C23H16BrNO4/c1-14-6-11-22(29-14)20-12-18(17-4-2-3-5-19(17)25-20)23(27)28-13-21(26)15-7-9-16(24)10-8-15/h2-12H,13H2,1H3
InChIKeyADEJLENENMWZBT-UHFFFAOYSA-N
MW450.29 g/mol
LogP5.61
Rot. Bonds5

About [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate

[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (PubChem CID 5114690) has the molecular formula C23H16BrNO4 and a molecular weight of 450.29 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
PubChem CID5114690
Molecular FormulaC23H16BrNO4
Molecular Weight450.29 g/mol
Exact Mass449.03
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
SMILESCc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)o1
InChIInChI=1S/C23H16BrNO4/c1-14-6-11-22(29-14)20-12-18(17-4-2-3-5-19(17)25-20)23(27)28-13-21(26)15-7-9-16(24)10-8-15/h2-12H,13H2,1H3
InChIKeyADEJLENENMWZBT-UHFFFAOYSA-N
XLogP5.61
TPSA69.40 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.29
LogP ≤ 55.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-chlorophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4271505
(2-oxo-2-thiophen-2-ylethyl) 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2575744
[2-(1-methylpyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 31100397
[2-(1H-indol-3-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3940714
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23736695
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
[2-(4-carbamoylanilino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2571407
2-(3-bromophenoxy)ethyl 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4008929
[2-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 3284351
[2-[bis(2-methylpropyl)amino]-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 4031723
[2-(ethylcarbamoylamino)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate
CID 2635528
2-(5-methylfuran-2-yl)quinoline-4-carboxamide
CID 913140

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate (CID 5114690) is [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is Cc1ccc(-c2cc(C(=O)OCC(=O)c3ccc(Br)cc3)c3ccccc3n2)o1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
The InChIKey is ADEJLENENMWZBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrNO4/c1-14-6-11-22(29-14)20-12-18(17-4-2-3-5-19(17)25-20)23(27)28-13-21(26)15-7-9-16(24)10-8-15/h2-12H,13H2,1H3.
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate has a molecular weight of 450.29 g/mol, XLogP of 5.61, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(5-methylfuran-2-yl)quinoline-4-carboxylate is sourced from PubChem (CID 5114690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).