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

C22H14Br3ClN2O4 — CID 3513116

IUPAC[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H14Br3ClN2O4/c23-14-9-17(24)21(18(25)10-14)31-12-20(29)28-27-11-13-5-7-15(8-6-13)32-22(30)16-3-1-2-4-19(16)26/h1-11H,12H2,(H,28,29)
InChIKeyIKXHYDHRTGZPMT-UHFFFAOYSA-N
MW645.53 g/mol
LogP6.38
Rot. Bonds7

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

[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (PubChem CID 3513116) has the molecular formula C22H14Br3ClN2O4 and a molecular weight of 645.53 g/mol. Its IUPAC name is [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
PubChem CID3513116
Molecular FormulaC22H14Br3ClN2O4
Molecular Weight645.53 g/mol
Exact Mass641.82
IUPAC Name[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1
InChIInChI=1S/C22H14Br3ClN2O4/c23-14-9-17(24)21(18(25)10-14)31-12-20(29)28-27-11-13-5-7-15(8-6-13)32-22(30)16-3-1-2-4-19(16)26/h1-11H,12H2,(H,28,29)
InChIKeyIKXHYDHRTGZPMT-UHFFFAOYSA-N
XLogP6.38
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.53
LogP ≤ 56.38
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-bromobenzoate
CID 2850666
[4-[(E)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 46502605
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[4-[(Z)-[[2-(4-phenylmethoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6086034
[4-[(Z)-[[2-(4-tert-butylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 31087564
[4-[(Z)-[[2-(4-propan-2-ylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6014214
[4-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6061820
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388
[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3958661
[4-[[[2-(4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 4296831
N-[(2,3-dichlorophenyl)methylideneamino]-2-(2,4,6-tribromophenoxy)acetamide
CID 2246193
[4-[(Z)-(hexadecanoylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 98298432

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The IUPAC name of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate (CID 3513116) is [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate.
What is the SMILES notation for [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The canonical SMILES for [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate is O=C(COc1c(Br)cc(Br)cc1Br)NN=Cc1ccc(OC(=O)c2ccccc2Cl)cc1.
What is the InChIKey of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
The InChIKey is IKXHYDHRTGZPMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14Br3ClN2O4/c23-14-9-17(24)21(18(25)10-14)31-12-20(29)28-27-11-13-5-7-15(8-6-13)32-22(30)16-3-1-2-4-19(16)26/h1-11H,12H2,(H,28,29).
What are the key properties of [4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate?
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate has a molecular weight of 645.53 g/mol, XLogP of 6.38, 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-chlorobenzoate is sourced from PubChem (CID 3513116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).