N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide

C21H22Br2N2O5 — CID 17222513

IUPACN'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H22Br2N2O5/c1-13-9-15(22)10-18(23)20(13)30-12-19(26)24-25-21(27)14-4-6-16(7-5-14)29-11-17-3-2-8-28-17/h4-7,9-10,17H,2-3,8,11-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyOEUXPOJISMOCDF-UHFFFAOYSA-N
MW542.22 g/mol
LogP3.92
Rot. Bonds7

About N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide

N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide (PubChem CID 17222513) has the molecular formula C21H22Br2N2O5 and a molecular weight of 542.22 g/mol. Its IUPAC name is N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide.

Molecular Properties

Compound NameN'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
PubChem CID17222513
Molecular FormulaC21H22Br2N2O5
Molecular Weight542.22 g/mol
Exact Mass539.99
IUPAC NameN'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
SMILESCc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)c1ccc(OCC2CCCO2)cc1
InChIInChI=1S/C21H22Br2N2O5/c1-13-9-15(22)10-18(23)20(13)30-12-19(26)24-25-21(27)14-4-6-16(7-5-14)29-11-17-3-2-8-28-17/h4-7,9-10,17H,2-3,8,11-12H2,1H3,(H,24,26)(H,25,27)
InChIKeyOEUXPOJISMOCDF-UHFFFAOYSA-N
XLogP3.92
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.22
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(2,4-dibromo-6-methylphenoxy)-N-[2-(oxolan-2-ylmethoxy)phenyl]acetamide
CID 17170194
N'-(2-naphthalen-2-yloxyacetyl)-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 17222481
N'-benzoyl-4-[[(2R)-oxolan-2-yl]methoxy]benzohydrazide
CID 2093036
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]pyridine-4-carbohydrazide
CID 3287161
N'-[2-(4-methoxyphenyl)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide
CID 17222482
4-ethoxy-3-methoxy-N'-[4-(oxolan-2-ylmethoxy)benzoyl]benzohydrazide
CID 4789040
N'-[4-(oxolan-2-ylmethoxy)benzoyl]-4-phenylbenzohydrazide
CID 17222468
N-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamothioyl]-4-(2-methoxyethoxy)benzamide
CID 17353934
3-chloro-N'-[4-[[(2S)-oxolan-2-yl]methoxy]benzoyl]benzohydrazide
CID 2108807
1-N',4-N'-bis[2-(2,4-dibromo-6-methylphenoxy)acetyl]cyclohexane-1,4-dicarbohydrazide
CID 4927218
2-hydroxy-N'-[4-(oxolan-2-ylmethoxy)benzoyl]benzohydrazide
CID 43016979
N-[4-[[[2-(2,4-dibromo-6-methylphenoxy)acetyl]amino]carbamoyl]phenyl]-2-methylbenzamide
CID 4504600

Frequently Asked Questions

What is the IUPAC name of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide?
The IUPAC name of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide (CID 17222513) is N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide.
What is the SMILES notation for N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide?
The canonical SMILES for N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide is Cc1cc(Br)cc(Br)c1OCC(=O)NNC(=O)c1ccc(OCC2CCCO2)cc1.
What is the InChIKey of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide?
The InChIKey is OEUXPOJISMOCDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22Br2N2O5/c1-13-9-15(22)10-18(23)20(13)30-12-19(26)24-25-21(27)14-4-6-16(7-5-14)29-11-17-3-2-8-28-17/h4-7,9-10,17H,2-3,8,11-12H2,1H3,(H,24,26)(H,25,27).
What are the key properties of N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide?
N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide has a molecular weight of 542.22 g/mol, XLogP of 3.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(2,4-dibromo-6-methylphenoxy)acetyl]-4-(oxolan-2-ylmethoxy)benzohydrazide is sourced from PubChem (CID 17222513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).