[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

C22H18BrN3O7S — CID 19577649

IUPAC[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H18BrN3O7S/c1-2-31-19-10-14(5-7-18(19)33-22(28)20-4-3-9-34-20)12-24-25-21(27)13-32-17-8-6-15(26(29)30)11-16(17)23/h3-12H,2,13H2,1H3,(H,25,27)/b24-12+
InChIKeyBPTRXTVYWPBIMM-WYMPLXKRSA-N
MW548.37 g/mol
LogP4.57
Rot. Bonds10

About [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate

[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (PubChem CID 19577649) has the molecular formula C22H18BrN3O7S and a molecular weight of 548.37 g/mol. Its IUPAC name is [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
PubChem CID19577649
Molecular FormulaC22H18BrN3O7S
Molecular Weight548.37 g/mol
Exact Mass547.00
IUPAC Name[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate
SMILESCCOc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1cccs1
InChIInChI=1S/C22H18BrN3O7S/c1-2-31-19-10-14(5-7-18(19)33-22(28)20-4-3-9-34-20)12-24-25-21(27)13-32-17-8-6-15(26(29)30)11-16(17)23/h3-12H,2,13H2,1H3,(H,25,27)/b24-12+
InChIKeyBPTRXTVYWPBIMM-WYMPLXKRSA-N
XLogP4.57
TPSA129.36 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

[4-[[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 3098155
[2-ethoxy-4-[(E)-[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 5340935
[2-ethoxy-4-[[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 4196022
[2-ethoxy-4-[(Z)-[[2-(4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6033791
[2-ethoxy-4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 41285226
[2-ethoxy-4-[(E)-[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6883130
2-(2-bromo-4-nitrophenoxy)-N-[[4-(diethylamino)phenyl]methylideneamino]acetamide
CID 1165506
[3-[(Z)-[[2-(2-ethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 28628603
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[4-[(Z)-[[2-(2-fluorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] thiophene-2-carboxylate
CID 29226515
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
[4-[[[2-(4-methyl-2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 71951686

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The IUPAC name of [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate (CID 19577649) is [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate.
What is the SMILES notation for [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The canonical SMILES for [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is CCOc1cc(/C=N/NC(=O)COc2ccc([N+](=O)[O-])cc2Br)ccc1OC(=O)c1cccs1.
What is the InChIKey of [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
The InChIKey is BPTRXTVYWPBIMM-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H18BrN3O7S/c1-2-31-19-10-14(5-7-18(19)33-22(28)20-4-3-9-34-20)12-24-25-21(27)13-32-17-8-6-15(26(29)30)11-16(17)23/h3-12H,2,13H2,1H3,(H,25,27)/b24-12+.
What are the key properties of [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate?
[4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate has a molecular weight of 548.37 g/mol, XLogP of 4.57, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] thiophene-2-carboxylate is sourced from PubChem (CID 19577649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).