[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate

C25H17BrN2O4 — CID 4110558

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)Nc1cccc2ncccc12)c1ccc(Br)cc1
InChIInChI=1S/C25H17BrN2O4/c26-17-12-10-16(11-13-17)23(29)15-32-25(31)19-6-2-1-5-18(19)24(30)28-22-9-3-8-21-20(22)7-4-14-27-21/h1-14H,15H2,(H,28,30)
InChIKeyJDMFOWNILJPTDZ-UHFFFAOYSA-N
MW489.33 g/mol
LogP5.29
Rot. Bonds6

About [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate

[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate (PubChem CID 4110558) has the molecular formula C25H17BrN2O4 and a molecular weight of 489.33 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate
PubChem CID4110558
Molecular FormulaC25H17BrN2O4
Molecular Weight489.33 g/mol
Exact Mass488.04
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate
SMILESO=C(COC(=O)c1ccccc1C(=O)Nc1cccc2ncccc12)c1ccc(Br)cc1
InChIInChI=1S/C25H17BrN2O4/c26-17-12-10-16(11-13-17)23(29)15-32-25(31)19-6-2-1-5-18(19)24(30)28-22-9-3-8-21-20(22)7-4-14-27-21/h1-14H,15H2,(H,28,30)
InChIKeyJDMFOWNILJPTDZ-UHFFFAOYSA-N
XLogP5.29
TPSA85.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.33
LogP ≤ 55.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-2-ylquinoline-4-carboxylate
CID 23736695
[2-[(5-bromo-2-pyridinyl)amino]-2-oxoethyl] quinoline-5-carboxylate
CID 166199604
bis[2-(4-bromophenyl)-2-oxoethyl] 2-bromobenzene-1,3-dicarboxylate
CID 2728564
4-(bromomethyl)-N-quinolin-5-ylbenzamide
CID 102850797
[2-oxo-2-(quinolin-5-ylamino)ethyl] naphthalene-2-carboxylate
CID 17485524
[2-(4-bromophenyl)-2-oxoethyl] 2-pyridin-4-ylquinoline-4-carboxylate
CID 23882892
N-quinolin-5-yl-2-(trifluoromethyl)benzamide
CID 26242319
N-quinolin-5-ylpyridine-2-carboxamide
CID 3985423
[2-oxo-2-(quinolin-5-ylamino)ethyl] 4-methoxybenzoate
CID 41332969
2-bromo-N-quinolin-5-ylpyridine-4-carboxamide
CID 103751909
2,3,4-trifluoro-N-quinolin-5-ylbenzamide
CID 110868233
4-bromo-3,5-dimethoxy-N-quinolin-5-ylbenzamide
CID 26706123

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate (CID 4110558) is [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate is O=C(COC(=O)c1ccccc1C(=O)Nc1cccc2ncccc12)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate?
The InChIKey is JDMFOWNILJPTDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H17BrN2O4/c26-17-12-10-16(11-13-17)23(29)15-32-25(31)19-6-2-1-5-18(19)24(30)28-22-9-3-8-21-20(22)7-4-14-27-21/h1-14H,15H2,(H,28,30).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate?
[2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate has a molecular weight of 489.33 g/mol, XLogP of 5.29, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-(quinolin-5-ylcarbamoyl)benzoate is sourced from PubChem (CID 4110558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).