[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate

C20H22N2O4 — CID 2489555

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)16-11-9-15(10-12-16)19(25)26-13-17(23)21-22-18(24)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyVIWGUHKVTPSQNV-UHFFFAOYSA-N
MW354.41 g/mol
LogP2.60
Rot. Bonds4

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate (PubChem CID 2489555) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
PubChem CID2489555
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate
SMILESCC(C)(C)c1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1
InChIInChI=1S/C20H22N2O4/c1-20(2,3)16-11-9-15(10-12-16)19(25)26-13-17(23)21-22-18(24)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23)(H,22,24)
InChIKeyVIWGUHKVTPSQNV-UHFFFAOYSA-N
XLogP2.60
TPSA84.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-methylbenzoate
CID 2506262
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2-methylpropan-2-yl)oxycarbonylamino]benzoate
CID 8646896
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 2-(4-tert-butylphenoxy)acetate
CID 40621307
[2-(2-acetylanilino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631779
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-methylbenzoate
CID 7696392
amino 4-[[(4-tert-butylbenzoyl)amino]carbamoyl]benzoate
CID 163742908
[2-(tert-butylamino)-2-oxoethyl] 4-(2-oxo-2-phenylacetyl)benzoate
CID 2602250
[2-(2-methoxyethylamino)-2-oxoethyl] 4-tert-butylbenzoate
CID 2631759
[2-[(4-tert-butylbenzoyl)amino]-2-oxoethyl] 4-bromobenzoate
CID 7889691
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 27703777
[2-[2-(4-chlorobenzoyl)hydrazinyl]-2-oxoethyl] 4-(trifluoromethyl)benzoate
CID 7838369

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate (CID 2489555) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate is CC(C)(C)c1ccc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate?
The InChIKey is VIWGUHKVTPSQNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-20(2,3)16-11-9-15(10-12-16)19(25)26-13-17(23)21-22-18(24)14-7-5-4-6-8-14/h4-12H,13H2,1-3H3,(H,21,23)(H,22,24).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate has a molecular weight of 354.41 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 4-tert-butylbenzoate is sourced from PubChem (CID 2489555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).