2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid

C20H21BrN2O4 — CID 19190270

IUPAC2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(OCC(=O)N/N=C/c2ccccc2C(=O)O)c(C(C)C)cc1Br
InChIInChI=1S/C20H21BrN2O4/c1-12(2)16-9-17(21)13(3)8-18(16)27-11-19(24)23-22-10-14-6-4-5-7-15(14)20(25)26/h4-10,12H,11H2,1-3H3,(H,23,24)(H,25,26)/b22-10+
InChIKeyIFCIWTJSHIJOBF-LSHDLFTRSA-N
MW433.30 g/mol
LogP4.11
Rot. Bonds7

About 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid

2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid (PubChem CID 19190270) has the molecular formula C20H21BrN2O4 and a molecular weight of 433.30 g/mol. Its IUPAC name is 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid.

Molecular Properties

Compound Name2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
PubChem CID19190270
Molecular FormulaC20H21BrN2O4
Molecular Weight433.30 g/mol
Exact Mass432.07
IUPAC Name2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
SMILESCc1cc(OCC(=O)N/N=C/c2ccccc2C(=O)O)c(C(C)C)cc1Br
InChIInChI=1S/C20H21BrN2O4/c1-12(2)16-9-17(21)13(3)8-18(16)27-11-19(24)23-22-10-14-6-4-5-7-15(14)20(25)26/h4-10,12H,11H2,1-3H3,(H,23,24)(H,25,26)/b22-10+
InChIKeyIFCIWTJSHIJOBF-LSHDLFTRSA-N
XLogP4.11
TPSA87.99 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.30
LogP ≤ 54.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-naphthalen-1-ylmethylideneamino]acetamide
CID 19190225
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(5-bromo-2-phenylmethoxyphenyl)methylideneamino]acetamide
CID 19190850
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-(quinolin-8-ylmethylideneamino)acetamide
CID 3509073
N-[(E)-(1-benzylindol-3-yl)methylideneamino]-2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetamide
CID 19190814
2-[(E)-[[2-(2,4-dimethylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid
CID 19190263
[4-bromo-2-[[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-phenylprop-2-enoate
CID 4060086
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-ethoxy-5-methoxyphenyl)methylideneamino]acetamide
CID 6872996
2-(4-chloro-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(2-hydroxyphenyl)methylideneamino]acetamide
CID 135716692
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(2,4-dipropoxyphenyl)methylideneamino]acetamide
CID 4115730
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(E)-(3,4-diethoxyphenyl)methylideneamino]acetamide
CID 19190303
[2-[(Z)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chloro-1-benzothiophene-2-carboxylate
CID 6031195
2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)-N-[(Z)-[3-(3-methylphenyl)-1-phenylpyrazol-4-yl]methylideneamino]acetamide
CID 6068870

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
The IUPAC name of 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid (CID 19190270) is 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid.
What is the SMILES notation for 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
The canonical SMILES for 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid is Cc1cc(OCC(=O)N/N=C/c2ccccc2C(=O)O)c(C(C)C)cc1Br.
What is the InChIKey of 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
The InChIKey is IFCIWTJSHIJOBF-LSHDLFTRSA-N. The full InChI is InChI=1S/C20H21BrN2O4/c1-12(2)16-9-17(21)13(3)8-18(16)27-11-19(24)23-22-10-14-6-4-5-7-15(14)20(25)26/h4-10,12H,11H2,1-3H3,(H,23,24)(H,25,26)/b22-10+.
What are the key properties of 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid?
2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid has a molecular weight of 433.30 g/mol, XLogP of 4.11, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-[[2-(4-bromo-5-methyl-2-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]benzoic acid is sourced from PubChem (CID 19190270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).