[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C22H14Br2Cl2N2O4 — CID 3973444

IUPAC[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2Cl2N2O4/c23-15-3-1-13(2-4-15)22(30)32-19-7-5-16(24)9-14(19)11-27-28-21(29)12-31-20-8-6-17(25)10-18(20)26/h1-11H,12H2,(H,28,29)
InChIKeyADSQSPPTHZDFEZ-UHFFFAOYSA-N
MW601.08 g/mol
LogP6.27
Rot. Bonds7

About [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 3973444) has the molecular formula C22H14Br2Cl2N2O4 and a molecular weight of 601.08 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID3973444
Molecular FormulaC22H14Br2Cl2N2O4
Molecular Weight601.08 g/mol
Exact Mass597.87
IUPAC Name[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(COc1ccc(Cl)cc1Cl)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C22H14Br2Cl2N2O4/c23-15-3-1-13(2-4-15)22(30)32-19-7-5-16(24)9-14(19)11-27-28-21(29)12-31-20-8-6-17(25)10-18(20)26/h1-11H,12H2,(H,28,29)
InChIKeyADSQSPPTHZDFEZ-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-[(Z)-[[2-(2,5-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6075626
N-[(5-bromo-2-methoxyphenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 1244687
[4-bromo-2-[[[2-(4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5112810
[4-bromo-2-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 4166243
[4-bromo-2-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3931534
[4-bromo-2-[[[2-(3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5199738
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[3-benzoyloxy-4-[(Z)-[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6265022
[4-bromo-2-[[(4-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3534843
[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 4612284
[4-bromo-2-[[[2-(4-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3439612
N-[(Z)-(5-bromo-2-hydroxy-3-iodophenyl)methylideneamino]-2-(2,4-dichlorophenoxy)acetamide
CID 136909116

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 3973444) is [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(COc1ccc(Cl)cc1Cl)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is ADSQSPPTHZDFEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br2Cl2N2O4/c23-15-3-1-13(2-4-15)22(30)32-19-7-5-16(24)9-14(19)11-27-28-21(29)12-31-20-8-6-17(25)10-18(20)26/h1-11H,12H2,(H,28,29).
What are the key properties of [4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate 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-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 3973444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).