[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate

C36H32Br2N4O8 — CID 4631337

IUPAC[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CCCCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C36H32Br2N4O8/c1-47-31-19-23(7-17-29(31)49-35(45)25-9-13-27(37)14-10-25)21-39-41-33(43)5-3-4-6-34(44)42-40-22-24-8-18-30(32(20-24)48-2)50-36(46)26-11-15-28(38)16-12-26/h7-22H,3-6H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyPOEWHTHQGQQTOX-UHFFFAOYSA-N
MW808.48 g/mol
LogP6.83
Rot. Bonds15

About [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate

[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate (PubChem CID 4631337) has the molecular formula C36H32Br2N4O8 and a molecular weight of 808.48 g/mol. Its IUPAC name is [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
PubChem CID4631337
Molecular FormulaC36H32Br2N4O8
Molecular Weight808.48 g/mol
Exact Mass806.06
IUPAC Name[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate
SMILESCOc1cc(C=NNC(=O)CCCCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Br)cc1
InChIInChI=1S/C36H32Br2N4O8/c1-47-31-19-23(7-17-29(31)49-35(45)25-9-13-27(37)14-10-25)21-39-41-33(43)5-3-4-6-34(44)42-40-22-24-8-18-30(32(20-24)48-2)50-36(46)26-11-15-28(38)16-12-26/h7-22H,3-6H2,1-2H3,(H,41,43)(H,42,44)
InChIKeyPOEWHTHQGQQTOX-UHFFFAOYSA-N
XLogP6.83
TPSA153.98 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500808.48
LogP ≤ 56.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-[[2-(4-bromophenoxy)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6031801
[4-[[[4-[2-[[4-(4-chlorobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-4-oxobutanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 4110059
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6000217
[2-methoxy-4-[(Z)-[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5458065
[2-methoxy-4-[(tetradecanoylhydrazinylidene)methyl]phenyl] 4-propoxybenzoate
CID 5020419
[4-[(Z)-(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 4-propoxybenzoate
CID 6151199
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-N'-hydroxyhexanediamide
CID 44506453
[4-[(dodecanoylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 5048016
[2-(4-bromobenzoyl)oxy-4-[(Z)-[[2-(2-bromo-4-methoxyphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6054486
[2-methoxy-4-[(E)-[[2-(5-phenyltetrazol-2-yl)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 171985576
[4-[(Z)-[[2-(dodecanoylamino)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-methoxybenzoate
CID 6020193
[4-[[[2-(4-bromoanilino)-2-oxoacetyl]hydrazinylidene]methyl]-2-methoxyphenyl] benzoate
CID 4225324

Frequently Asked Questions

What is the IUPAC name of [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?
The IUPAC name of [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate (CID 4631337) is [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?
The canonical SMILES for [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate is COc1cc(C=NNC(=O)CCCCC(=O)NN=Cc2ccc(OC(=O)c3ccc(Br)cc3)c(OC)c2)ccc1OC(=O)c1ccc(Br)cc1.
What is the InChIKey of [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?
The InChIKey is POEWHTHQGQQTOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32Br2N4O8/c1-47-31-19-23(7-17-29(31)49-35(45)25-9-13-27(37)14-10-25)21-39-41-33(43)5-3-4-6-34(44)42-40-22-24-8-18-30(32(20-24)48-2)50-36(46)26-11-15-28(38)16-12-26/h7-22H,3-6H2,1-2H3,(H,41,43)(H,42,44).
What are the key properties of [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate?
[4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate has a molecular weight of 808.48 g/mol, XLogP of 6.83, 15 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[6-[2-[[4-(4-bromobenzoyl)oxy-3-methoxyphenyl]methylidene]hydrazinyl]-6-oxohexanoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-bromobenzoate is sourced from PubChem (CID 4631337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).