3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide

C22H27BrN2O3 — CID 4502918

IUPAC3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-14(2)15-6-9-17(10-7-15)28-13-20(26)24-25-21(27)16-8-11-18(19(23)12-16)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyXIWYYMWQQKJMHJ-UHFFFAOYSA-N
MW447.37 g/mol
LogP4.71
Rot. Bonds5

About 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide

3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide (PubChem CID 4502918) has the molecular formula C22H27BrN2O3 and a molecular weight of 447.37 g/mol. Its IUPAC name is 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide.

Molecular Properties

Compound Name3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
PubChem CID4502918
Molecular FormulaC22H27BrN2O3
Molecular Weight447.37 g/mol
Exact Mass446.12
IUPAC Name3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
SMILESCC(C)c1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1
InChIInChI=1S/C22H27BrN2O3/c1-14(2)15-6-9-17(10-7-15)28-13-20(26)24-25-21(27)16-8-11-18(19(23)12-16)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27)
InChIKeyXIWYYMWQQKJMHJ-UHFFFAOYSA-N
XLogP4.71
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.37
LogP ≤ 54.71
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-4-tert-butyl-N'-[2-(4-nitrophenoxy)acetyl]benzohydrazide
CID 3401535
3-bromo-4-tert-butyl-N'-[2-(3-methylphenoxy)acetyl]benzohydrazide
CID 3400798
3-bromo-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 54790816
N'-[2-(4-bromo-3-methylphenoxy)acetyl]-2-(4-propan-2-ylphenoxy)acetohydrazide
CID 4502708
3-bromo-4-tert-butyl-N'-[2-(2,4-dimethylphenoxy)acetyl]benzohydrazide
CID 4500815
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 3329644
4-(2-phenoxyethoxy)-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4952843
4-tert-butyl-N'-[2-(4-tert-butylphenoxy)acetyl]benzohydrazide
CID 3311747
N'-[2-(4-propan-2-ylphenoxy)acetyl]-3-propoxybenzohydrazide
CID 4960138
3-butoxy-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide
CID 4956704
3-bromo-4-methoxy-N'-[2-(4-methylphenoxy)acetyl]benzohydrazide
CID 3368075
N'-[2-(4-bromophenoxy)acetyl]-3-methoxy-4-propan-2-yloxybenzohydrazide
CID 26655569

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide?
The IUPAC name of 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide (CID 4502918) is 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide.
What is the SMILES notation for 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide?
The canonical SMILES for 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide is CC(C)c1ccc(OCC(=O)NNC(=O)c2ccc(C(C)(C)C)c(Br)c2)cc1.
What is the InChIKey of 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide?
The InChIKey is XIWYYMWQQKJMHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O3/c1-14(2)15-6-9-17(10-7-15)28-13-20(26)24-25-21(27)16-8-11-18(19(23)12-16)22(3,4)5/h6-12,14H,13H2,1-5H3,(H,24,26)(H,25,27).
What are the key properties of 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide?
3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide has a molecular weight of 447.37 g/mol, XLogP of 4.71, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-tert-butyl-N'-[2-(4-propan-2-ylphenoxy)acetyl]benzohydrazide is sourced from PubChem (CID 4502918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).