[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

C22H14Br2Cl2N2O4 — CID 3931534

IUPAC[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(Cl)cc1Br)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H14Br2Cl2N2O4/c23-14-5-7-19(32-22(30)16-3-1-2-4-18(16)26)13(9-14)11-27-28-21(29)12-31-20-8-6-15(25)10-17(20)24/h1-11H,12H2,(H,28,29)
InChIKeyKFUBJPJRPSXFTP-UHFFFAOYSA-N
MW601.08 g/mol
LogP6.27
Rot. Bonds7

About [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate

[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 3931534) has the molecular formula C22H14Br2Cl2N2O4 and a molecular weight of 601.08 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID3931534
Molecular FormulaC22H14Br2Cl2N2O4
Molecular Weight601.08 g/mol
Exact Mass597.87
IUPAC Name[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1ccc(Cl)cc1Br)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl
InChIInChI=1S/C22H14Br2Cl2N2O4/c23-14-5-7-19(32-22(30)16-3-1-2-4-18(16)26)13(9-14)11-27-28-21(29)12-31-20-8-6-15(25)10-17(20)24/h1-11H,12H2,(H,28,29)
InChIKeyKFUBJPJRPSXFTP-UHFFFAOYSA-N
XLogP6.27
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.08
LogP ≤ 56.27
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-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3563427
[4-bromo-2-[(Z)-[[2-(2-bromo-4-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6157941
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 5011763
[4-bromo-2-[(E)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 51060454
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444
[4-[(Z)-[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 2-chlorobenzoate
CID 6302856
2-(2-bromo-4-chlorophenoxy)-N-[(E)-(5-chloro-2-hydroxyphenyl)methylideneamino]acetamide
CID 135699251
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 1244687
[4-bromo-2-[(Z)-[[2-(tetradecanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6249458
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3829327
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[(Z)-[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6036545

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 3931534) is [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1ccc(Cl)cc1Br)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1Cl.
What is the InChIKey of [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is KFUBJPJRPSXFTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2Cl2N2O4/c23-14-5-7-19(32-22(30)16-3-1-2-4-18(16)26)13(9-14)11-27-28-21(29)12-31-20-8-6-15(25)10-17(20)24/h1-11H,12H2,(H,28,29).
What are the key properties of [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 601.08 g/mol, XLogP of 6.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is sourced from PubChem (CID 3931534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).