[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

C21H19N3O6 — CID 27703777

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C21H19N3O6/c25-17(22-23-20(28)15-4-2-1-3-5-15)13-30-21(29)16-8-6-14(7-9-16)12-24-18(26)10-11-19(24)27/h1-9H,10-13H2,(H,22,25)(H,23,28)
InChIKeyCDXBOTYLIASDHI-UHFFFAOYSA-N
MW409.40 g/mol
LogP0.95
Rot. Bonds6

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (PubChem CID 27703777) has the molecular formula C21H19N3O6 and a molecular weight of 409.40 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
PubChem CID27703777
Molecular FormulaC21H19N3O6
Molecular Weight409.40 g/mol
Exact Mass409.13
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
SMILESO=C(COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)NNC(=O)c1ccccc1
InChIInChI=1S/C21H19N3O6/c25-17(22-23-20(28)15-4-2-1-3-5-15)13-30-21(29)16-8-6-14(7-9-16)12-24-18(26)10-11-19(24)27/h1-9H,10-13H2,(H,22,25)(H,23,28)
InChIKeyCDXBOTYLIASDHI-UHFFFAOYSA-N
XLogP0.95
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.40
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(1-phenylethylamino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18195697
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
CID 2489555
[2-(2-methylbutan-2-ylamino)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 18202917
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703647
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 29169317
N'-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoyl]quinoline-2-carbohydrazide
CID 35069128
[2-oxo-2-(3,4,5-trimethoxyanilino)ethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703682
N'-[2-(2,5-dichlorophenyl)sulfanylacetyl]-4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzohydrazide
CID 24641200
(2-benzamido-2-oxoethyl) 4-(methoxymethyl)benzoate
CID 7488796
benzyl 4-[(2,5-dioxoimidazolidin-1-yl)methyl]benzoate
CID 17454076

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate (CID 27703777) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is O=C(COC(=O)c1ccc(CN2C(=O)CCC2=O)cc1)NNC(=O)c1ccccc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
The InChIKey is CDXBOTYLIASDHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O6/c25-17(22-23-20(28)15-4-2-1-3-5-15)13-30-21(29)16-8-6-14(7-9-16)12-24-18(26)10-11-19(24)27/h1-9H,10-13H2,(H,22,25)(H,23,28).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate has a molecular weight of 409.40 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate is sourced from PubChem (CID 27703777), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).