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

C22H14Br4N2O4 — CID 2850666

IUPAC[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H14Br4N2O4/c23-14-9-18(25)21(19(26)10-14)31-12-20(29)28-27-11-13-5-7-15(8-6-13)32-22(30)16-3-1-2-4-17(16)24/h1-11H,12H2,(H,28,29)
InChIKeyOQTZRHCYHCUQPP-UHFFFAOYSA-N
MW689.98 g/mol
LogP6.48
Rot. Bonds7

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

[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (PubChem CID 2850666) has the molecular formula C22H14Br4N2O4 and a molecular weight of 689.98 g/mol. Its IUPAC name is [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
PubChem CID2850666
Molecular FormulaC22H14Br4N2O4
Molecular Weight689.98 g/mol
Exact Mass685.77
IUPAC Name[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1
InChIInChI=1S/C22H14Br4N2O4/c23-14-9-18(25)21(19(26)10-14)31-12-20(29)28-27-11-13-5-7-15(8-6-13)32-22(30)16-3-1-2-4-17(16)24/h1-11H,12H2,(H,28,29)
InChIKeyOQTZRHCYHCUQPP-UHFFFAOYSA-N
XLogP6.48
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.98
LogP ≤ 56.48
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-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3513116
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3958661
[3-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 1246979
[4-[(benzoylhydrazinylidene)methyl]phenyl] 2-bromobenzoate
CID 4522165
[4-[(Z)-[[2-(2-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6040606
[4-[(Z)-[(2-hydroxy-2,2-diphenylacetyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 6144041
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
[4-[(E)-[(2,4-dichlorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 45054774
[4-[[(2-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 3766798
[4-[[(2-iodobenzoyl)hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 75087729

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The IUPAC name of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate (CID 2850666) is [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate.
What is the SMILES notation for [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The canonical SMILES for [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(OC(=O)c2ccccc2Br)cc1.
What is the InChIKey of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
The InChIKey is OQTZRHCYHCUQPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br4N2O4/c23-14-9-18(25)21(19(26)10-14)31-12-20(29)28-27-11-13-5-7-15(8-6-13)32-22(30)16-3-1-2-4-17(16)24/h1-11H,12H2,(H,28,29).
What are the key properties of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate?
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate has a molecular weight of 689.98 g/mol, XLogP of 6.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate is sourced from PubChem (CID 2850666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).