[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

C23H17BrClN3O4 — CID 51061855

IUPAC[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17BrClN3O4/c24-18-6-3-5-16(12-18)22(30)26-14-21(29)28-27-13-17-4-1-2-7-20(17)32-23(31)15-8-10-19(25)11-9-15/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKeyJBXUNLZXEWMWOC-UVHMKAGCSA-N
MW514.76 g/mol
LogP4.20
Rot. Bonds7

About [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate

[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 51061855) has the molecular formula C23H17BrClN3O4 and a molecular weight of 514.76 g/mol. Its IUPAC name is [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID51061855
Molecular FormulaC23H17BrClN3O4
Molecular Weight514.76 g/mol
Exact Mass513.01
IUPAC Name[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESO=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1
InChIInChI=1S/C23H17BrClN3O4/c24-18-6-3-5-16(12-18)22(30)26-14-21(29)28-27-13-17-4-1-2-7-20(17)32-23(31)15-8-10-19(25)11-9-15/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKeyJBXUNLZXEWMWOC-UVHMKAGCSA-N
XLogP4.20
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.76
LogP ≤ 54.20
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

[2-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3766631
[2-[[[2-[(2-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4656103
[4-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 51060728
[4-bromo-2-[[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3819577
3-bromo-N-[2-[(2E)-2-[[2-[(4-bromophenyl)methoxy]phenyl]methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 51060854
[4-bromo-2-[[[2-[(3,4,5-trimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3748834
[4-bromo-2-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3727166
[3-(4-chlorobenzoyl)oxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3311927
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[4-bromo-2-[(Z)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 6012869
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 51061855) is [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is O=C(CNC(=O)c1cccc(Br)c1)N/N=C/c1ccccc1OC(=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is JBXUNLZXEWMWOC-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17BrClN3O4/c24-18-6-3-5-16(12-18)22(30)26-14-21(29)28-27-13-17-4-1-2-7-20(17)32-23(31)15-8-10-19(25)11-9-15/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+.
What are the key properties of [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 514.76 g/mol, XLogP of 4.20, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is sourced from PubChem (CID 51061855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).