[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate

C32H24Br2N4O6 — CID 125115444

IUPAC[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
SMILESO=C(CCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C32H24Br2N4O6/c33-25-11-13-27(43-31(41)21-7-3-1-4-8-21)23(17-25)19-35-37-29(39)15-16-30(40)38-36-20-24-18-26(34)12-14-28(24)44-32(42)22-9-5-2-6-10-22/h1-14,17-20H,15-16H2,(H,37,39)(H,38,40)/b35-19+,36-20?
InChIKeySAKKTJRKZSMFEF-KJVLLSDVSA-N
MW720.37 g/mol
LogP6.03
Rot. Bonds11

About [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate

[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate (PubChem CID 125115444) has the molecular formula C32H24Br2N4O6 and a molecular weight of 720.37 g/mol. Its IUPAC name is [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate.

Molecular Properties

Compound Name[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
PubChem CID125115444
Molecular FormulaC32H24Br2N4O6
Molecular Weight720.37 g/mol
Exact Mass718.01
IUPAC Name[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate
SMILESO=C(CCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C32H24Br2N4O6/c33-25-11-13-27(43-31(41)21-7-3-1-4-8-21)23(17-25)19-35-37-29(39)15-16-30(40)38-36-20-24-18-26(34)12-14-28(24)44-32(42)22-9-5-2-6-10-22/h1-14,17-20H,15-16H2,(H,37,39)(H,38,40)/b35-19+,36-20?
InChIKeySAKKTJRKZSMFEF-KJVLLSDVSA-N
XLogP6.03
TPSA135.52 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500720.37
LogP ≤ 56.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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'}

Analyze [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate with MolForge

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Related Compounds

[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[4-bromo-2-[(carbamothioylhydrazinylidene)methyl]phenyl] benzoate
CID 1001880
[4-bromo-2-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 5003474
[4-bromo-2-[(Z)-(decanoylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 6161992
[4-bromo-2-[[(2-phenoxyacetyl)hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 5146175
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[4-bromo-2-[[[2-(4-butoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3267651
[4-bromo-2-[(Z)-[[2-(4-phenylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6167576
[4-bromo-2-[[(3,4-dimethoxybenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 4598827
[4-bromo-2-[[(2-phenylacetyl)hydrazinylidene]methyl]phenyl] furan-2-carboxylate
CID 3534483
[2-[[[8-[2-[(2-benzoyloxyphenyl)methylidene]hydrazinyl]-8-oxooctanoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3282649

Frequently Asked Questions

What is the IUPAC name of [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate?
The IUPAC name of [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate (CID 125115444) is [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate.
What is the SMILES notation for [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate?
The canonical SMILES for [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate is O=C(CCC(=O)N/N=C/c1cc(Br)ccc1OC(=O)c1ccccc1)NN=Cc1cc(Br)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate?
The InChIKey is SAKKTJRKZSMFEF-KJVLLSDVSA-N. The full InChI is InChI=1S/C32H24Br2N4O6/c33-25-11-13-27(43-31(41)21-7-3-1-4-8-21)23(17-25)19-35-37-29(39)15-16-30(40)38-36-20-24-18-26(34)12-14-28(24)44-32(42)22-9-5-2-6-10-22/h1-14,17-20H,15-16H2,(H,37,39)(H,38,40)/b35-19+,36-20?.
What are the key properties of [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate?
[2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate has a molecular weight of 720.37 g/mol, XLogP of 6.03, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[[[4-[(2E)-2-[(2-benzoyloxy-5-bromophenyl)methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-4-bromophenyl] benzoate is sourced from PubChem (CID 125115444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).