3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide

C24H31BrN2O3 — CID 17356781

IUPAC3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-15-8-9-16(12-19(15)25)22(29)27-26-21(28)14-30-20-11-10-17(23(2,3)4)13-18(20)24(5,6)7/h8-13H,14H2,1-7H3,(H,26,28)(H,27,29)
InChIKeyIMATXJUFOLXYIE-UHFFFAOYSA-N
MW475.43 g/mol
LogP5.19
Rot. Bonds4

About 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide

3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide (PubChem CID 17356781) has the molecular formula C24H31BrN2O3 and a molecular weight of 475.43 g/mol. Its IUPAC name is 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide.

Molecular Properties

Compound Name3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
PubChem CID17356781
Molecular FormulaC24H31BrN2O3
Molecular Weight475.43 g/mol
Exact Mass474.15
IUPAC Name3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide
SMILESCc1ccc(C(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1Br
InChIInChI=1S/C24H31BrN2O3/c1-15-8-9-16(12-19(15)25)22(29)27-26-21(28)14-30-20-11-10-17(23(2,3)4)13-18(20)24(5,6)7/h8-13H,14H2,1-7H3,(H,26,28)(H,27,29)
InChIKeyIMATXJUFOLXYIE-UHFFFAOYSA-N
XLogP5.19
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.43
LogP ≤ 55.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-N'-[2-(2-tert-butylphenoxy)acetyl]-4-methylbenzohydrazide
CID 17050926
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 4922414
N'-[2-(2-bromo-4-methylphenoxy)acetyl]-2-(2,4-ditert-butylphenoxy)acetohydrazide
CID 17356768
3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500815
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 4922284
4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500599
4-tert-butyl-N'-[2-(2,5-dimethylphenoxy)acetyl]benzohydrazide
CID 3310075
1-N',4-N'-bis(3-bromo-4-methylbenzoyl)benzene-1,4-dicarbohydrazide
CID 3274515
N'-[2-(2-bromo-4-tert-butylphenoxy)acetyl]-3,5-dichlorobenzohydrazide
CID 17133652
4-[2-[2-(2,4-ditert-butylphenoxy)acetyl]hydrazinyl]-N-(3,4-dimethylphenyl)-4-oxobutanamide
CID 17356767
N-[4-[[[2-(2-bromo-4-tert-butylphenoxy)acetyl]amino]carbamoyl]phenyl]-3-methylbenzamide
CID 17350309

Frequently Asked Questions

What is the IUPAC name of 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide?
The IUPAC name of 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide (CID 17356781) is 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide.
What is the SMILES notation for 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide?
The canonical SMILES for 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide is Cc1ccc(C(=O)NNC(=O)COc2ccc(C(C)(C)C)cc2C(C)(C)C)cc1Br.
What is the InChIKey of 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide?
The InChIKey is IMATXJUFOLXYIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31BrN2O3/c1-15-8-9-16(12-19(15)25)22(29)27-26-21(28)14-30-20-11-10-17(23(2,3)4)13-18(20)24(5,6)7/h8-13H,14H2,1-7H3,(H,26,28)(H,27,29).
What are the key properties of 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide?
3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide has a molecular weight of 475.43 g/mol, XLogP of 5.19, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-N'-[2-(2,4-ditert-butylphenoxy)acetyl]-4-methylbenzohydrazide is sourced from PubChem (CID 17356781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).