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

C23H17Br3N2O4 — CID 6052331

IUPAC[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCc1ccc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H17Br3N2O4/c1-14-5-7-19(8-6-14)31-13-21(29)28-27-12-16-10-18(25)11-20(26)22(16)32-23(30)15-3-2-4-17(24)9-15/h2-12H,13H2,1H3,(H,28,29)/b27-12-
InChIKeyOIZQFCNPEPPPBB-PPDIBHTLSA-N
MW625.11 g/mol
LogP6.03
Rot. Bonds7

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

[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 6052331) has the molecular formula C23H17Br3N2O4 and a molecular weight of 625.11 g/mol. Its IUPAC name is [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID6052331
Molecular FormulaC23H17Br3N2O4
Molecular Weight625.11 g/mol
Exact Mass621.87
IUPAC Name[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESCc1ccc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H17Br3N2O4/c1-14-5-7-19(8-6-14)31-13-21(29)28-27-12-16-10-18(25)11-20(26)22(16)32-23(30)15-3-2-4-17(24)9-15/h2-12H,13H2,1H3,(H,28,29)/b27-12-
InChIKeyOIZQFCNPEPPPBB-PPDIBHTLSA-N
XLogP6.03
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.11
LogP ≤ 56.03
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

[2,4-dibromo-6-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 6278970
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[2,4-dibromo-6-[[[2-(4-chloro-3-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3135428
[2,4-dibromo-6-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 6090277
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2-(3-methylphenoxy)acetamide
CID 5441093
[4-bromo-2-[(Z)-[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6033006
[4-bromo-2-[[(2-naphthalen-2-yloxyacetyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 5200844
[4-bromo-2-[(Z)-[[2-(4-fluorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6285370
[4-[[[2-(2,6-dimethylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 3985980
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[2,4-dibromo-6-[(pyridine-4-carbonylhydrazinylidene)methyl]phenyl] 3-bromobenzoate
CID 4914224

Frequently Asked Questions

What is the IUPAC name of [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 6052331) is [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is Cc1ccc(OCC(=O)N/N=C\c2cc(Br)cc(Br)c2OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is OIZQFCNPEPPPBB-PPDIBHTLSA-N. The full InChI is InChI=1S/C23H17Br3N2O4/c1-14-5-7-19(8-6-14)31-13-21(29)28-27-12-16-10-18(25)11-20(26)22(16)32-23(30)15-3-2-4-17(24)9-15/h2-12H,13H2,1H3,(H,28,29)/b27-12-.
What are the key properties of [2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[2,4-dibromo-6-[(Z)-[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 625.11 g/mol, XLogP of 6.03, 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-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 6052331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).