[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C29H22BrN3O4 — CID 126230573

IUPAC[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H22BrN3O4/c1-19-7-5-10-21(15-19)27(34)32-25-12-6-11-22(17-25)28(35)33-31-18-23-16-24(30)13-14-26(23)37-29(36)20-8-3-2-4-9-20/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyJPSPDWCMKZODQO-UHFFFAOYSA-N
MW556.42 g/mol
LogP5.99
Rot. Bonds7

About [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 126230573) has the molecular formula C29H22BrN3O4 and a molecular weight of 556.42 g/mol. Its IUPAC name is [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID126230573
Molecular FormulaC29H22BrN3O4
Molecular Weight556.42 g/mol
Exact Mass555.08
IUPAC Name[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)c2)c1
InChIInChI=1S/C29H22BrN3O4/c1-19-7-5-10-21(15-19)27(34)32-25-12-6-11-22(17-25)28(35)33-31-18-23-16-24(30)13-14-26(23)37-29(36)20-8-3-2-4-9-20/h2-18H,1H3,(H,32,34)(H,33,35)
InChIKeyJPSPDWCMKZODQO-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
[4-bromo-2-[[(3-bromobenzoyl)hydrazinylidene]methyl]phenyl] benzoate
CID 5175869
[2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126232158
[4-bromo-2-[[[3-[(4-bromobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 126224374
[2-[(Z)-(benzoylhydrazinylidene)methyl]-4-bromophenyl] benzoate
CID 6146613
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[2,4-dibromo-6-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-methylbenzoate
CID 126231139
[4-bromo-2-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3852868
[4-bromo-2-[(Z)-[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 6019115
[2-[[(3-benzamidobenzoyl)hydrazinylidene]methyl]-4-bromophenyl] 1,3-benzodioxole-5-carboxylate
CID 126224302
[4-bromo-2-[[[3-[(3,4-diethoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126228383
[2-[[[4-(benzenesulfonamido)benzoyl]hydrazinylidene]methyl]-4-bromophenyl] 3-methylbenzoate
CID 5083303

Frequently Asked Questions

What is the IUPAC name of [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 126230573) is [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is Cc1cccc(C(=O)Nc2cccc(C(=O)NN=Cc3cc(Br)ccc3OC(=O)c3ccccc3)c2)c1.
What is the InChIKey of [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is JPSPDWCMKZODQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H22BrN3O4/c1-19-7-5-10-21(15-19)27(34)32-25-12-6-11-22(17-25)28(35)33-31-18-23-16-24(30)13-14-26(23)37-29(36)20-8-3-2-4-9-20/h2-18H,1H3,(H,32,34)(H,33,35).
What are the key properties of [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate 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 [4-bromo-2-[[[3-[(3-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 126230573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).