[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate

C25H22BrN3O5 — CID 16503850

IUPAC[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O5/c26-20-13-11-19(12-14-20)25(33)29-28-22(30)16-34-23(31)15-21(17-7-3-1-4-8-17)27-24(32)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,27,32)(H,28,30)(H,29,33)
InChIKeyKQSUMNRWBMEDDB-UHFFFAOYSA-N
MW524.37 g/mol
LogP3.31
Rot. Bonds8

About [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate

[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate (PubChem CID 16503850) has the molecular formula C25H22BrN3O5 and a molecular weight of 524.37 g/mol. Its IUPAC name is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate.

Molecular Properties

Compound Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
PubChem CID16503850
Molecular FormulaC25H22BrN3O5
Molecular Weight524.37 g/mol
Exact Mass523.07
IUPAC Name[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
SMILESO=C(COC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)NNC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H22BrN3O5/c26-20-13-11-19(12-14-20)25(33)29-28-22(30)16-34-23(31)15-21(17-7-3-1-4-8-17)27-24(32)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,27,32)(H,28,30)(H,29,33)
InChIKeyKQSUMNRWBMEDDB-UHFFFAOYSA-N
XLogP3.31
TPSA113.60 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.37
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-acetylhydrazinyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214693
[2-(2-benzoylhydrazinyl)-2-oxoethyl] (3R)-3-acetamido-3-phenylpropanoate
CID 7132531
methyl 4-[[2-[(3R)-3-benzamido-3-phenylpropanoyl]oxyacetyl]amino]benzoate
CID 29170764
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-phenylbutanoate
CID 18207921
[2-(2-methylanilino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 2607431
[2-[[2-(ethylamino)-2-oxoethyl]amino]-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 8809612
[2-(dimethylamino)-2-oxoethyl] (3R)-3-benzamido-3-phenylpropanoate
CID 7214743
[2-(4-methoxyphenyl)-2-oxoethyl] (3S)-3-benzamido-3-phenylpropanoate
CID 7214914
[2-[1-(4-chlorophenyl)ethylamino]-2-oxoethyl] 3-benzamido-3-phenylpropanoate
CID 55307356
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(4-phenylphenyl)acetate
CID 2536174
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 2-(2-chlorophenyl)sulfanylacetate
CID 30109513
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] 3-benzamido-3-phenylpropanoate
CID 18226931

Frequently Asked Questions

What is the IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The IUPAC name of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate (CID 16503850) is [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate.
What is the SMILES notation for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The canonical SMILES for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate is O=C(COC(=O)CC(NC(=O)c1ccccc1)c1ccccc1)NNC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
The InChIKey is KQSUMNRWBMEDDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrN3O5/c26-20-13-11-19(12-14-20)25(33)29-28-22(30)16-34-23(31)15-21(17-7-3-1-4-8-17)27-24(32)18-9-5-2-6-10-18/h1-14,21H,15-16H2,(H,27,32)(H,28,30)(H,29,33).
What are the key properties of [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate?
[2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate has a molecular weight of 524.37 g/mol, XLogP of 3.31, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(4-bromobenzoyl)hydrazinyl]-2-oxoethyl] 3-benzamido-3-phenylpropanoate is sourced from PubChem (CID 16503850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).