[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C25H23BrN2O5 — CID 3926582

IUPAC[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O5/c1-3-31-23-14-18(6-13-22(23)33-25(30)19-7-9-20(26)10-8-19)15-27-28-24(29)16-32-21-11-4-17(2)5-12-21/h4-15H,3,16H2,1-2H3,(H,28,29)
InChIKeyGDQGHVDHERQXTK-UHFFFAOYSA-N
MW511.37 g/mol
LogP4.90
Rot. Bonds9

About [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 3926582) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID3926582
Molecular FormulaC25H23BrN2O5
Molecular Weight511.37 g/mol
Exact Mass510.08
IUPAC Name[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCCOc1cc(C=NNC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C25H23BrN2O5/c1-3-31-23-14-18(6-13-22(23)33-25(30)19-7-9-20(26)10-8-19)15-27-28-24(29)16-32-21-11-4-17(2)5-12-21/h4-15H,3,16H2,1-2H3,(H,28,29)
InChIKeyGDQGHVDHERQXTK-UHFFFAOYSA-N
XLogP4.90
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.37
LogP ≤ 54.90
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

[2-ethoxy-4-[[[2-(4-ethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4179543
[2-ethoxy-4-[[[2-[4-(2,4,4-trimethylpentan-2-yl)phenoxy]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5146803
[2-ethoxy-4-[(Z)-[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6073325
[4-[(E)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 6322365
[2-ethoxy-4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5202746
[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
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3865239
[2-ethoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3628557
[4-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 4600764
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486

Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 3926582) is [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is CCOc1cc(C=NNC(=O)COc2ccc(C)cc2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is GDQGHVDHERQXTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-3-31-23-14-18(6-13-22(23)33-25(30)19-7-9-20(26)10-8-19)15-27-28-24(29)16-32-21-11-4-17(2)5-12-21/h4-15H,3,16H2,1-2H3,(H,28,29).
What are the key properties of [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 511.37 g/mol, XLogP of 4.90, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 3926582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).