N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide

C22H27BrN2O6 — CID 17051826

IUPACN'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O6/c1-22(2,3)15-11-14(23)7-8-16(15)31-12-19(26)24-25-21(27)13-9-17(28-4)20(30-6)18(10-13)29-5/h7-11H,12H2,1-6H3,(H,24,26)(H,25,27)
InChIKeyRJJFKNDSQVJHAG-UHFFFAOYSA-N
MW495.37 g/mol
LogP3.61
Rot. Bonds7

About N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide

N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide (PubChem CID 17051826) has the molecular formula C22H27BrN2O6 and a molecular weight of 495.37 g/mol. Its IUPAC name is N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide.

Molecular Properties

Compound NameN'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
PubChem CID17051826
Molecular FormulaC22H27BrN2O6
Molecular Weight495.37 g/mol
Exact Mass494.11
IUPAC NameN'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
SMILESCOc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2C(C)(C)C)cc(OC)c1OC
InChIInChI=1S/C22H27BrN2O6/c1-22(2,3)15-11-14(23)7-8-16(15)31-12-19(26)24-25-21(27)13-9-17(28-4)20(30-6)18(10-13)29-5/h7-11H,12H2,1-6H3,(H,24,26)(H,25,27)
InChIKeyRJJFKNDSQVJHAG-UHFFFAOYSA-N
XLogP3.61
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.37
LogP ≤ 53.61
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

N'-[2-(4-bromo-2-propan-2-ylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 17189073
2-(2,4-dibromophenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 4505740
2-(4-bromo-2-methylphenoxy)-N-[[(3,4,5-trimethoxybenzoyl)amino]carbamothioyl]acetamide
CID 3494956
2-(4-bromo-2-tert-butylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
CID 17051867
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]hexanehydrazide
CID 17051882
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-2-phenylmethoxybenzohydrazide
CID 17051880
N'-[2-(2,4-dichlorophenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide
CID 2818575
N'-[2-(4-bromo-2-methylphenoxy)acetyl]-4-tert-butylbenzohydrazide
CID 1047378
methyl 4-[[2-(4-bromo-2-tert-butylphenoxy)acetyl]amino]benzoate
CID 7707998
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]cyclohexanecarbohydrazide
CID 17051842
N-(4-acetylphenyl)-2-(4-bromo-2-tert-butylphenoxy)acetamide
CID 7721081
2-(4-bromo-2-tert-butylphenoxy)-N-(3-methoxyphenyl)acetamide
CID 1184414

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
The IUPAC name of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide (CID 17051826) is N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide.
What is the SMILES notation for N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
The canonical SMILES for N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide is COc1cc(C(=O)NNC(=O)COc2ccc(Br)cc2C(C)(C)C)cc(OC)c1OC.
What is the InChIKey of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
The InChIKey is RJJFKNDSQVJHAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27BrN2O6/c1-22(2,3)15-11-14(23)7-8-16(15)31-12-19(26)24-25-21(27)13-9-17(28-4)20(30-6)18(10-13)29-5/h7-11H,12H2,1-6H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide?
N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide has a molecular weight of 495.37 g/mol, XLogP of 3.61, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-bromo-2-tert-butylphenoxy)acetyl]-3,4,5-trimethoxybenzohydrazide is sourced from PubChem (CID 17051826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).