[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C29H22BrN3O4 — CID 126003559

IUPAC[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2ccccc2OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H22BrN3O4/c1-19-10-12-20(13-11-19)27(34)32-25-8-4-3-7-24(25)28(35)33-31-18-22-6-2-5-9-26(22)37-29(36)21-14-16-23(30)17-15-21/h2-18H,1H3,(H,32,34)(H,33,35)/b31-18-
InChIKeyKPIBHRDYNGPKPX-MNBJERMJSA-N
MW556.42 g/mol
LogP5.99
Rot. Bonds7

About [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 126003559) has the molecular formula C29H22BrN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID126003559
Molecular FormulaC29H22BrN3O4
Molecular Weight556.42 g/mol
Exact Mass555.08
IUPAC Name[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2ccccc2OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C29H22BrN3O4/c1-19-10-12-20(13-11-19)27(34)32-25-8-4-3-7-24(25)28(35)33-31-18-22-6-2-5-9-26(22)37-29(36)21-14-16-23(30)17-15-21/h2-18H,1H3,(H,32,34)(H,33,35)/b31-18-
InChIKeyKPIBHRDYNGPKPX-MNBJERMJSA-N
XLogP5.99
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.42
LogP ≤ 55.99
H-Bond Donors ≤ 52
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'}

Analyze [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 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

[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[2-[(Z)-[[2-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003145
[2-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] (E)-3-phenylprop-2-enoate
CID 126004508
[4-bromo-2-[(Z)-[[2-[2-[(4-bromophenyl)carbamoyl]anilino]-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 6042527
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126002403
[4-bromo-2-[(Z)-[[2-[(4-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003370
[4-bromo-2-[[(2-bromobenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 3428215
[4-bromo-2-[(Z)-[[2-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126007684
[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 126003783
[4-[(Z)-[[2-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]-2-ethoxyphenyl] 3-methylbenzoate
CID 126002498
[4-bromo-2-[(Z)-[[2-[(3,4,5-trimethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126007217

Frequently Asked Questions

What is the IUPAC name of [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 126003559) is [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1ccc(C(=O)Nc2ccccc2C(=O)N/N=C\c2ccccc2OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is KPIBHRDYNGPKPX-MNBJERMJSA-N. The full InChI is InChI=1S/C29H22BrN3O4/c1-19-10-12-20(13-11-19)27(34)32-25-8-4-3-7-24(25)28(35)33-31-18-22-6-2-5-9-26(22)37-29(36)21-14-16-23(30)17-15-21/h2-18H,1H3,(H,32,34)(H,33,35)/b31-18-.
What are the key properties of [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 556.42 g/mol, XLogP of 5.99, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 126003559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).