[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C29H22BrN3O4 — CID 126232158

IUPAC[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C29H22BrN3O4/c1-19-9-11-21(12-10-19)29(36)37-26-8-3-2-5-23(26)18-31-33-28(35)22-6-4-7-25(17-22)32-27(34)20-13-15-24(30)16-14-20/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyRSBWAMDDUJRORM-UHFFFAOYSA-N
MW556.42 g/mol
LogP5.99
Rot. Bonds7

About [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 126232158) has the molecular formula C29H22BrN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID126232158
Molecular FormulaC29H22BrN3O4
Molecular Weight556.42 g/mol
Exact Mass555.08
IUPAC Name[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1
InChIInChI=1S/C29H22BrN3O4/c1-19-9-11-21(12-10-19)29(36)37-26-8-3-2-5-23(26)18-31-33-28(35)22-6-4-7-25(17-22)32-27(34)20-13-15-24(30)16-14-20/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyRSBWAMDDUJRORM-UHFFFAOYSA-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'}

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Related Compounds

[4-bromo-2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126232771
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[[[3-[(4-nitrobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126228407
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126233949
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-nitrobenzoate
CID 126231372
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 126230149
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 126230573
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4,6-dibromophenyl] 4-methylbenzoate
CID 126229766
[2-[(Z)-[[2-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 126003559
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139

Frequently Asked Questions

What is the IUPAC name of [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 126232158) is [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccccc2C=NNC(=O)c2cccc(NC(=O)c3ccc(Br)cc3)c2)cc1.
What is the InChIKey of [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is RSBWAMDDUJRORM-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O4/c1-19-9-11-21(12-10-19)29(36)37-26-8-3-2-5-23(26)18-31-33-28(35)22-6-4-7-25(17-22)32-27(34)20-13-15-24(30)16-14-20/h2-18H,1H3,(H,32,34)(H,33,35).
What are the key properties of [2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate 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-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 126232158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).