[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate

C23H16BrN3O8 — CID 135049945

IUPAC[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
SMILESO=C(COC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN3O8/c24-17-8-6-14(7-9-17)20(28)13-35-23(30)21(15-4-2-1-3-5-15)25-22(29)16-10-18(26(31)32)12-19(11-16)27(33)34/h1-12,21H,13H2,(H,25,29)
InChIKeyQQAJMBJMJFKVQE-UHFFFAOYSA-N
MW542.30 g/mol
LogP4.16
Rot. Bonds9

About [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate

[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate (PubChem CID 135049945) has the molecular formula C23H16BrN3O8 and a molecular weight of 542.30 g/mol. Its IUPAC name is [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate.

Molecular Properties

Compound Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
PubChem CID135049945
Molecular FormulaC23H16BrN3O8
Molecular Weight542.30 g/mol
Exact Mass541.01
IUPAC Name[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
SMILESO=C(COC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccc(Br)cc1
InChIInChI=1S/C23H16BrN3O8/c24-17-8-6-14(7-9-17)20(28)13-35-23(30)21(15-4-2-1-3-5-15)25-22(29)16-10-18(26(31)32)12-19(11-16)27(33)34/h1-12,21H,13H2,(H,25,29)
InChIKeyQQAJMBJMJFKVQE-UHFFFAOYSA-N
XLogP4.16
TPSA158.75 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.30
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate
CID 607125
(2S)-2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetic acid;ethane
CID 144760970
[2-(3-nitrophenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 126009260
1-N,3-N-bis[1-(4-bromophenyl)ethyl]-5-nitrobenzene-1,3-dicarboxamide
CID 23741423
2-[(4-bromobenzoyl)amino]-2-phenylacetic acid
CID 16776362
[(2Z)-2-[(2,4-dinitrophenyl)hydrazinylidene]-2-phenylethyl] (2S)-2-benzamido-2-phenylacetate
CID 9499650
[2-(4-nitrophenyl)-2-oxoethyl] 2-[(4-bromobenzoyl)amino]acetate
CID 2165374
ethyl 3-[1-(4-bromophenyl)ethylcarbamoyl]-5-nitrobenzoate
CID 112761901
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
[2-(4-bromophenyl)-2-oxoethyl] 2-(2-nitrophenyl)sulfanylacetate
CID 7992512
N-[(1S)-2-(4-bromophenyl)-2-oxo-1-phenylethyl]benzamide
CID 6991228
[2-(4-chlorophenyl)-2-oxoethyl] (2R)-2-[(4-nitrobenzoyl)amino]-3-phenylpropanoate
CID 2277367

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
The IUPAC name of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate (CID 135049945) is [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate.
What is the SMILES notation for [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
The canonical SMILES for [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate is O=C(COC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)c1ccccc1)c1ccc(Br)cc1.
What is the InChIKey of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
The InChIKey is QQAJMBJMJFKVQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16BrN3O8/c24-17-8-6-14(7-9-17)20(28)13-35-23(30)21(15-4-2-1-3-5-15)25-22(29)16-10-18(26(31)32)12-19(11-16)27(33)34/h1-12,21H,13H2,(H,25,29).
What are the key properties of [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate?
[2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate has a molecular weight of 542.30 g/mol, XLogP of 4.16, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-bromophenyl)-2-oxoethyl] 2-[(3,5-dinitrobenzoyl)amino]-2-phenylacetate is sourced from PubChem (CID 135049945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).