[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C22H14Br3FN2O4 — CID 6247206

IUPAC[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H14Br3FN2O4/c23-15-9-18(24)21(19(25)10-15)31-12-20(29)28-27-11-13-4-6-17(7-5-13)32-22(30)14-2-1-3-16(26)8-14/h1-11H,12H2,(H,28,29)/b27-11-
InChIKeyZAQFDLQCYOUVCP-BCHBDCPOSA-N
MW629.07 g/mol
LogP5.86
Rot. Bonds7

About [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 6247206) has the molecular formula C22H14Br3FN2O4 and a molecular weight of 629.07 g/mol. Its IUPAC name is [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID6247206
Molecular FormulaC22H14Br3FN2O4
Molecular Weight629.07 g/mol
Exact Mass625.85
IUPAC Name[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H14Br3FN2O4/c23-15-9-18(24)21(19(25)10-15)31-12-20(29)28-27-11-13-4-6-17(7-5-13)32-22(30)14-2-1-3-16(26)8-14/h1-11H,12H2,(H,28,29)/b27-11-
InChIKeyZAQFDLQCYOUVCP-BCHBDCPOSA-N
XLogP5.86
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.07
LogP ≤ 55.86
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-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3992636
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1154108
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-bromobenzoate
CID 2850666
[4-[[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 3513116
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1246997
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3985980
[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3135428
[4-[[[2-(2,4-dibromo-6-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3958661
[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6278970
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5050842

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 6247206) is [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1ccc(OC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is ZAQFDLQCYOUVCP-BCHBDCPOSA-N. The full InChI is InChI=1S/C22H14Br3FN2O4/c23-15-9-18(24)21(19(25)10-15)31-12-20(29)28-27-11-13-4-6-17(7-5-13)32-22(30)14-2-1-3-16(26)8-14/h1-11H,12H2,(H,28,29)/b27-11-.
What are the key properties of [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 629.07 g/mol, XLogP of 5.86, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 6247206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).