2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide

C20H21Br2ClN2O4 — CID 17189744

IUPAC2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
SMILESCCC(C)c1ccc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2Br)c(Br)c1
InChIInChI=1S/C20H21Br2ClN2O4/c1-3-12(2)13-4-6-17(15(21)8-13)28-10-19(26)24-25-20(27)11-29-18-7-5-14(23)9-16(18)22/h4-9,12H,3,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMICUXYAJQWLNPX-UHFFFAOYSA-N
MW548.66 g/mol
LogP4.98
Rot. Bonds8

About 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide

2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide (PubChem CID 17189744) has the molecular formula C20H21Br2ClN2O4 and a molecular weight of 548.66 g/mol. Its IUPAC name is 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide.

Molecular Properties

Compound Name2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
PubChem CID17189744
Molecular FormulaC20H21Br2ClN2O4
Molecular Weight548.66 g/mol
Exact Mass545.96
IUPAC Name2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide
SMILESCCC(C)c1ccc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2Br)c(Br)c1
InChIInChI=1S/C20H21Br2ClN2O4/c1-3-12(2)13-4-6-17(15(21)8-13)28-10-19(26)24-25-20(27)11-29-18-7-5-14(23)9-16(18)22/h4-9,12H,3,10-11H2,1-2H3,(H,24,26)(H,25,27)
InChIKeyMICUXYAJQWLNPX-UHFFFAOYSA-N
XLogP4.98
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.66
LogP ≤ 54.98
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

N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]benzohydrazide
CID 17189717
2-(2-bromo-4-butan-2-ylphenoxy)-N-[(2-chlorophenyl)methyl]acetamide
CID 17194226
2-(2-bromo-4-chlorophenoxy)-N-propan-2-ylacetamide
CID 965257
2-(2-bromo-4-chlorophenoxy)-N-(4-propan-2-ylphenyl)acetamide
CID 7708017
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-4-phenylbenzohydrazide
CID 17189667
2-(2-bromo-4-butan-2-ylphenoxy)-N-(2-bromophenyl)acetamide
CID 17189524
N'-[2-(2-bromo-4-chlorophenoxy)acetyl]-2-(2,4-dichlorophenoxy)propanehydrazide
CID 3354989
N'-[2-(2-bromo-4-propan-2-ylphenoxy)acetyl]-4-(2,4-dichlorophenoxy)butanehydrazide
CID 3329498
N'-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]-2-propoxybenzohydrazide
CID 17189754
propyl 4-[2-[2-[2-(2-bromo-4-butan-2-ylphenoxy)acetyl]hydrazinyl]-2-oxoethoxy]benzoate
CID 17189749
N-[[[2-(2-bromo-4-chlorophenoxy)acetyl]amino]carbamothioyl]-2-methylpropanamide
CID 4926464
(2-bromo-4-butan-2-ylphenyl) 2,4-dichlorobenzoate
CID 17187782

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide?
The IUPAC name of 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide (CID 17189744) is 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide.
What is the SMILES notation for 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide?
The canonical SMILES for 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide is CCC(C)c1ccc(OCC(=O)NNC(=O)COc2ccc(Cl)cc2Br)c(Br)c1.
What is the InChIKey of 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide?
The InChIKey is MICUXYAJQWLNPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Br2ClN2O4/c1-3-12(2)13-4-6-17(15(21)8-13)28-10-19(26)24-25-20(27)11-29-18-7-5-14(23)9-16(18)22/h4-9,12H,3,10-11H2,1-2H3,(H,24,26)(H,25,27).
What are the key properties of 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide?
2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide has a molecular weight of 548.66 g/mol, XLogP of 4.98, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-butan-2-ylphenoxy)-N'-[2-(2-bromo-4-chlorophenoxy)acetyl]acetohydrazide is sourced from PubChem (CID 17189744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).