[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

C20H21BrN2O6 — CID 35794749

IUPAC[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H21BrN2O6/c1-3-9-28-18-15(21)10-14(11-16(18)27-2)20(26)29-12-17(24)22-23-19(25)13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOOXOQVCXGIKNQN-UHFFFAOYSA-N
MW465.30 g/mol
LogP2.86
Rot. Bonds8

About [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate

[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (PubChem CID 35794749) has the molecular formula C20H21BrN2O6 and a molecular weight of 465.30 g/mol. Its IUPAC name is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.

Molecular Properties

Compound Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
PubChem CID35794749
Molecular FormulaC20H21BrN2O6
Molecular Weight465.30 g/mol
Exact Mass464.06
IUPAC Name[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
SMILESCCCOc1c(Br)cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1OC
InChIInChI=1S/C20H21BrN2O6/c1-3-9-28-18-15(21)10-14(11-16(18)27-2)20(26)29-12-17(24)22-23-19(25)13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,24)(H,23,25)
InChIKeyOOXOQVCXGIKNQN-UHFFFAOYSA-N
XLogP2.86
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.30
LogP ≤ 52.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-methoxybenzoyl)amino]-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35862454
[2-(2-ethoxyanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774318
[2-(2,6-diethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774320
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-chloro-4-ethoxy-5-methoxybenzoate
CID 7253702
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 29183723
3-bromo-N,5-dimethoxy-4-propoxybenzamide
CID 51279320
[2-(2,5-dimethylanilino)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate
CID 35774326
3-bromo-5-methoxy-N-phenyl-4-propoxybenzamide
CID 3931758
[2-(methylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634729
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-ethoxy-4-methoxybenzoate
CID 7903294
N'-(3-bromo-5-methoxy-4-propoxybenzoyl)thiophene-2-carbohydrazide
CID 9479373
[2-(carbamoylamino)-2-oxoethyl] 3-bromo-4-ethoxy-5-methoxybenzoate
CID 8634732

Frequently Asked Questions

What is the IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The IUPAC name of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate (CID 35794749) is [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate.
What is the SMILES notation for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The canonical SMILES for [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate is CCCOc1c(Br)cc(C(=O)OCC(=O)NNC(=O)c2ccccc2)cc1OC.
What is the InChIKey of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
The InChIKey is OOXOQVCXGIKNQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O6/c1-3-9-28-18-15(21)10-14(11-16(18)27-2)20(26)29-12-17(24)22-23-19(25)13-7-5-4-6-8-13/h4-8,10-11H,3,9,12H2,1-2H3,(H,22,24)(H,23,25).
What are the key properties of [2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate?
[2-(2-benzoylhydrazinyl)-2-oxoethyl] 3-bromo-5-methoxy-4-propoxybenzoate has a molecular weight of 465.30 g/mol, XLogP of 2.86, 8 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] 3-bromo-5-methoxy-4-propoxybenzoate is sourced from PubChem (CID 35794749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).