[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

C24H20BrClN2O5 — CID 6322365

IUPAC[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
SMILESCCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrClN2O5/c1-2-31-22-12-16(6-11-21(22)33-24(30)17-7-9-18(25)10-8-17)14-27-28-23(29)15-32-20-5-3-4-19(26)13-20/h3-14H,2,15H2,1H3,(H,28,29)/b27-14+
InChIKeyPEFSBZLXOFGVMI-MZJWZYIUSA-N
MW531.79 g/mol
LogP5.25
Rot. Bonds9

About [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate

[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (PubChem CID 6322365) has the molecular formula C24H20BrClN2O5 and a molecular weight of 531.79 g/mol. Its IUPAC name is [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
PubChem CID6322365
Molecular FormulaC24H20BrClN2O5
Molecular Weight531.79 g/mol
Exact Mass530.02
IUPAC Name[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
SMILESCCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C24H20BrClN2O5/c1-2-31-22-12-16(6-11-21(22)33-24(30)17-7-9-18(25)10-8-17)14-27-28-23(29)15-32-20-5-3-4-19(26)13-20/h3-14H,2,15H2,1H3,(H,28,29)/b27-14+
InChIKeyPEFSBZLXOFGVMI-MZJWZYIUSA-N
XLogP5.25
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.79
LogP ≤ 55.25
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-nitrobenzoate
CID 6322341
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-nitrobenzoate
CID 1246236
[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5146803
[4-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3789851
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(E)-[[2-(4-chloro-3,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] benzoate
CID 25251991
[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[2-ethoxy-4-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6115104

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The IUPAC name of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate (CID 6322365) is [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is CCOc1cc(/C=N/NC(=O)COc2cccc(Cl)c2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
The InChIKey is PEFSBZLXOFGVMI-MZJWZYIUSA-N. The full InChI is InChI=1S/C24H20BrClN2O5/c1-2-31-22-12-16(6-11-21(22)33-24(30)17-7-9-18(25)10-8-17)14-27-28-23(29)15-32-20-5-3-4-19(26)13-20/h3-14H,2,15H2,1H3,(H,28,29)/b27-14+.
What are the key properties of [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate?
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate has a molecular weight of 531.79 g/mol, XLogP of 5.25, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 6322365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).