2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

C21H21Br2N2O5- — CID 4615385

IUPAC2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1c(Br)cc(C(C)C)c(OCC(=O)NN=Cc2ccccc2OCC(=O)[O-])c1Br
InChIInChI=1S/C21H22Br2N2O5/c1-12(2)15-8-16(22)13(3)20(23)21(15)30-10-18(26)25-24-9-14-6-4-5-7-17(14)29-11-19(27)28/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,27,28)/p-1
InChIKeyGXRYGSUAAAZQAG-UHFFFAOYSA-M
MW541.22 g/mol
LogP3.30
Rot. Bonds9

About 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate

2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (PubChem CID 4615385) has the molecular formula C21H21Br2N2O5- and a molecular weight of 541.22 g/mol. Its IUPAC name is 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.

Molecular Properties

Compound Name2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
PubChem CID4615385
Molecular FormulaC21H21Br2N2O5-
Molecular Weight541.22 g/mol
Exact Mass538.98
IUPAC Name2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate
SMILESCc1c(Br)cc(C(C)C)c(OCC(=O)NN=Cc2ccccc2OCC(=O)[O-])c1Br
InChIInChI=1S/C21H22Br2N2O5/c1-12(2)15-8-16(22)13(3)20(23)21(15)30-10-18(26)25-24-9-14-6-4-5-7-17(14)29-11-19(27)28/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,27,28)/p-1
InChIKeyGXRYGSUAAAZQAG-UHFFFAOYSA-M
XLogP3.30
TPSA100.05 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500541.22
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate with MolForge

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Related Compounds

N-[(E)-(2-chlorophenyl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
CID 46501938
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(2-methoxynaphthalen-1-yl)methylideneamino]acetamide
CID 6001406
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(Z)-(3-methoxyphenyl)methylideneamino]acetamide
CID 6280107
N-[(Z)-(1-benzylindol-3-yl)methylideneamino]-2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetamide
CID 6262375
2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)-N-[(E)-(3-ethoxy-4-hydroxyphenyl)methylideneamino]acetamide
CID 135644774
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190270
2-[2-[(Z)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetate
CID 6978889
2-[2-[(Z)-(methoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7341340
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
2-[2-[(Z)-(ethoxycarbonylhydrazinylidene)methyl]phenoxy]acetate
CID 7612645
2-(3-methyl-4-propan-2-ylphenoxy)-N-[(E)-(2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190479

Frequently Asked Questions

What is the IUPAC name of 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The IUPAC name of 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate (CID 4615385) is 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate.
What is the SMILES notation for 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The canonical SMILES for 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is Cc1c(Br)cc(C(C)C)c(OCC(=O)NN=Cc2ccccc2OCC(=O)[O-])c1Br.
What is the InChIKey of 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
The InChIKey is GXRYGSUAAAZQAG-UHFFFAOYSA-M. The full InChI is InChI=1S/C21H22Br2N2O5/c1-12(2)15-8-16(22)13(3)20(23)21(15)30-10-18(26)25-24-9-14-6-4-5-7-17(14)29-11-19(27)28/h4-9,12H,10-11H2,1-3H3,(H,25,26)(H,27,28)/p-1.
What are the key properties of 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate?
2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate has a molecular weight of 541.22 g/mol, XLogP of 3.30, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[[[2-(2,4-dibromo-3-methyl-6-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenoxy]acetate is sourced from PubChem (CID 4615385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).