[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate

C25H23BrN2O5 — CID 3865239

IUPAC[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(Br)cc3)cc2OCC)cc1
InChIInChI=1S/C25H23BrN2O5/c1-3-31-21-12-8-19(9-13-21)25(30)33-22-14-5-17(15-23(22)32-4-2)16-27-28-24(29)18-6-10-20(26)11-7-18/h5-16H,3-4H2,1-2H3,(H,28,29)
InChIKeyHVIKEKQFYRWCCC-UHFFFAOYSA-N
MW511.37 g/mol
LogP5.23
Rot. Bonds9

About [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate

[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate (PubChem CID 3865239) has the molecular formula C25H23BrN2O5 and a molecular weight of 511.37 g/mol. Its IUPAC name is [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate.

Molecular Properties

Compound Name[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
PubChem CID3865239
Molecular FormulaC25H23BrN2O5
Molecular Weight511.37 g/mol
Exact Mass510.08
IUPAC Name[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
SMILESCCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(Br)cc3)cc2OCC)cc1
InChIInChI=1S/C25H23BrN2O5/c1-3-31-21-12-8-19(9-13-21)25(30)33-22-14-5-17(15-23(22)32-4-2)16-27-28-24(29)18-6-10-20(26)11-7-18/h5-16H,3-4H2,1-2H3,(H,28,29)
InChIKeyHVIKEKQFYRWCCC-UHFFFAOYSA-N
XLogP5.23
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500511.37
LogP ≤ 55.23
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-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5044572
[2-ethoxy-4-[(Z)-[(4-propoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 6114040
[4-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate
CID 3777566
[2-ethoxy-4-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3926582
[4-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 126233064
[2-ethoxy-4-[[[3-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126223911
[2-ethoxy-4-[(Z)-[(3-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 6028058
[4-[(benzoylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 4187043
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-chlorobenzoate
CID 3735265
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-methoxybenzoate
CID 3763073
[4-[(E)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-ethoxyphenyl] 4-bromobenzoate
CID 39451112
[2-ethoxy-4-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126010393

Frequently Asked Questions

What is the IUPAC name of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The IUPAC name of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate (CID 3865239) is [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate.
What is the SMILES notation for [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The canonical SMILES for [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate is CCOc1ccc(C(=O)Oc2ccc(C=NNC(=O)c3ccc(Br)cc3)cc2OCC)cc1.
What is the InChIKey of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
The InChIKey is HVIKEKQFYRWCCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23BrN2O5/c1-3-31-21-12-8-19(9-13-21)25(30)33-22-14-5-17(15-23(22)32-4-2)16-27-28-24(29)18-6-10-20(26)11-7-18/h5-16H,3-4H2,1-2H3,(H,28,29).
What are the key properties of [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate?
[4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate has a molecular weight of 511.37 g/mol, XLogP of 5.23, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[(4-bromobenzoyl)hydrazinylidene]methyl]-2-ethoxyphenyl] 4-ethoxybenzoate is sourced from PubChem (CID 3865239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).