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

C24H20BrN3O4 — CID 6185832

IUPAC[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1ccccc1C(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O4/c1-16-4-2-3-5-21(16)23(30)26-15-22(29)28-27-14-17-6-12-20(13-7-17)32-24(31)18-8-10-19(25)11-9-18/h2-14H,15H2,1H3,(H,26,30)(H,28,29)/b27-14-
InChIKeyKNNJACLGQMITDY-VYYCAZPPSA-N
MW494.35 g/mol
LogP3.86
Rot. Bonds7

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

[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6185832) has the molecular formula C24H20BrN3O4 and a molecular weight of 494.35 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID6185832
Molecular FormulaC24H20BrN3O4
Molecular Weight494.35 g/mol
Exact Mass493.06
IUPAC Name[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESCc1ccccc1C(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C24H20BrN3O4/c1-16-4-2-3-5-21(16)23(30)26-15-22(29)28-27-14-17-6-12-20(13-7-17)32-24(31)18-8-10-19(25)11-9-18/h2-14H,15H2,1H3,(H,26,30)(H,28,29)/b27-14-
InChIKeyKNNJACLGQMITDY-VYYCAZPPSA-N
XLogP3.86
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.35
LogP ≤ 53.86
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-[[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 3554092
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4142908
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] thiophene-2-carboxylate
CID 6293341
N-[2-[(2E)-2-[(4-ethoxyphenyl)methylidene]hydrazinyl]-2-oxoethyl]-2-methylbenzamide
CID 45054416
[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 124541241
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[(Z)-[(2-anilinoacetyl)hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5443063
[4-[[(2-methylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 75087863
[4-[(Z)-[[2-(4-methylanilino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 5334777
[4-[(Z)-[[2-(decanoylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6181750
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6185832) is [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is Cc1ccccc1C(=O)NCC(=O)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is KNNJACLGQMITDY-VYYCAZPPSA-N. The full InChI is InChI=1S/C24H20BrN3O4/c1-16-4-2-3-5-21(16)23(30)26-15-22(29)28-27-14-17-6-12-20(13-7-17)32-24(31)18-8-10-19(25)11-9-18/h2-14H,15H2,1H3,(H,26,30)(H,28,29)/b27-14-.
What are the key properties of [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate has a molecular weight of 494.35 g/mol, XLogP of 3.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6185832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).