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

C23H15Br2N3O4 — CID 4612284

IUPAC[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESN#Cc1ccccc1OCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H15Br2N3O4/c24-18-7-5-15(6-8-18)23(30)32-21-10-9-19(25)11-17(21)13-27-28-22(29)14-31-20-4-2-1-3-16(20)12-26/h1-11,13H,14H2,(H,28,29)
InChIKeyUKRHBDSPLXSFSS-UHFFFAOYSA-N
MW557.20 g/mol
LogP4.83
Rot. Bonds7

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

[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 4612284) has the molecular formula C23H15Br2N3O4 and a molecular weight of 557.20 g/mol. Its IUPAC name is [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID4612284
Molecular FormulaC23H15Br2N3O4
Molecular Weight557.20 g/mol
Exact Mass554.94
IUPAC Name[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESN#Cc1ccccc1OCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C23H15Br2N3O4/c24-18-7-5-15(6-8-18)23(30)32-21-10-9-19(25)11-17(21)13-27-28-22(29)14-31-20-4-2-1-3-16(20)12-26/h1-11,13H,14H2,(H,28,29)
InChIKeyUKRHBDSPLXSFSS-UHFFFAOYSA-N
XLogP4.83
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.20
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-[(E)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 5-nitrofuran-2-carboxylate
CID 6322734
[4-bromo-2-[(Z)-[[2-(2-nitrophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6065706
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[[[2-(2,4-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 3973444
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3823880
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
CID 125115444
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[2-bromo-6-[(Z)-[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]-4-nitrophenyl] benzoate
CID 6241633
[4-bromo-2-[[[2-(4-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 4619201
[4-bromo-2-[(Z)-[(2-naphthalen-1-yloxyacetyl)hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 6103188
[4-bromo-2-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 3673507
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 4612284) is [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is N#Cc1ccccc1OCC(=O)NN=Cc1cc(Br)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is UKRHBDSPLXSFSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15Br2N3O4/c24-18-7-5-15(6-8-18)23(30)32-21-10-9-19(25)11-17(21)13-27-28-22(29)14-31-20-4-2-1-3-16(20)12-26/h1-11,13H,14H2,(H,28,29).
What are the key properties of [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 557.20 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-2-[[[2-(2-cyanophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 4612284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).