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

C22H12Br6N2O4 — CID 6278970

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

[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 6278970) has the molecular formula C22H12Br6N2O4 and a molecular weight of 847.77 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

• Compound Name: [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
• PubChem CID: 6278970
• Molecular Formula: C22H12Br6N2O4
• Molecular Weight: 847.77 g/mol
• Exact Mass: 841.59
• IUPAC Name: [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
• SMILES: O=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1
• InChI: InChI=1S/C22H12Br6N2O4/c23-13-3-1-2-11(4-13)22(32)34-20-12(5-14(24)6-16(20)26)9-29-30-19(31)10-33-21-17(27)7-15(25)8-18(21)28/h1-9H,10H2,(H,30,31)/b29-9-
• InChIKey: MGSXRWDUHCHFAP-JNNAGZRYSA-N
• XLogP: 8.01
• TPSA: 76.99 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	847.77
LogP ≤ 5	8.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

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'}

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

The IUPAC name of [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 6278970) is [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

What is the SMILES notation for [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

The canonical SMILES for [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(COc1c(Br)cc(Br)cc1Br)N/N=C\c1cc(Br)cc(Br)c1OC(=O)c1cccc(Br)c1.

What is the InChIKey of [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

The InChIKey is MGSXRWDUHCHFAP-JNNAGZRYSA-N. The full InChI is InChI=1S/C22H12Br6N2O4/c23-13-3-1-2-11(4-13)22(32)34-20-12(5-14(24)6-16(20)26)9-29-30-19(31)10-33-21-17(27)7-15(25)8-18(21)28/h1-9H,10H2,(H,30,31)/b29-9-.

What are the key properties of [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?

[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 847.77 g/mol, XLogP of 8.01, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 6278970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).