[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C24H21BrN2O4 — CID 3985980

IUPAC[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCc1cccc(C)c1OCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-16-5-3-6-17(2)23(16)30-15-22(28)27-26-14-18-9-11-21(12-10-18)31-24(29)19-7-4-8-20(25)13-19/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyJUDZXJPKBYQDJV-UHFFFAOYSA-N
MW481.35 g/mol
LogP4.81
Rot. Bonds7

About [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 3985980) has the molecular formula C24H21BrN2O4 and a molecular weight of 481.35 g/mol. Its IUPAC name is [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID3985980
Molecular FormulaC24H21BrN2O4
Molecular Weight481.35 g/mol
Exact Mass480.07
IUPAC Name[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCc1cccc(C)c1OCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C24H21BrN2O4/c1-16-5-3-6-17(2)23(16)30-15-22(28)27-26-14-18-9-11-21(12-10-18)31-24(29)19-7-4-8-20(25)13-19/h3-14H,15H2,1-2H3,(H,27,28)
InChIKeyJUDZXJPKBYQDJV-UHFFFAOYSA-N
XLogP4.81
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500481.35
LogP ≤ 54.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(octadecanoylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 75609936
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1246997
[4-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3401102
[2-methoxy-4-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4609095
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842
2-(4-bromo-2,6-dimethylphenoxy)-N-[(E)-(4-propoxyphenyl)methylideneamino]acetamide
CID 19182516
2-(2,6-dimethylphenoxy)-N-[(Z)-(4-fluorophenyl)methylideneamino]acetamide
CID 5403335
[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6052331
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 71950747
[4-[(E)-[[2-(4-methylanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060162

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 3985980) is [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is Cc1cccc(C)c1OCC(=O)NN=Cc1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is JUDZXJPKBYQDJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H21BrN2O4/c1-16-5-3-6-17(2)23(16)30-15-22(28)27-26-14-18-9-11-21(12-10-18)31-24(29)19-7-4-8-20(25)13-19/h3-14H,15H2,1-2H3,(H,27,28).
What are the key properties of [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 481.35 g/mol, XLogP of 4.81, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 3985980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).