[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

C23H16BrCl2N3O4 — CID 51060563

IUPAC[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H16BrCl2N3O4/c24-17-3-1-2-16(10-17)23(32)33-18-7-4-14(5-8-18)12-28-29-21(30)13-27-22(31)15-6-9-19(25)20(26)11-15/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+
InChIKeyOAROTIOSPBHSRQ-KVSWJAHQSA-N
MW549.21 g/mol
LogP4.86
Rot. Bonds7

About [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate

[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (PubChem CID 51060563) has the molecular formula C23H16BrCl2N3O4 and a molecular weight of 549.21 g/mol. Its IUPAC name is [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
PubChem CID51060563
Molecular FormulaC23H16BrCl2N3O4
Molecular Weight549.21 g/mol
Exact Mass546.97
IUPAC Name[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
SMILESO=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1
InChIInChI=1S/C23H16BrCl2N3O4/c24-17-3-1-2-16(10-17)23(32)33-18-7-4-14(5-8-18)12-28-29-21(30)13-27-22(31)15-6-9-19(25)20(26)11-15/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+
InChIKeyOAROTIOSPBHSRQ-KVSWJAHQSA-N
XLogP4.86
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.21
LogP ≤ 54.86
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-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4303570
[4-[[[2-(furan-2-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4672376
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3860866
[3-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 51061451
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5085416
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[3-benzoyloxy-4-[[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 3864023

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The IUPAC name of [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate (CID 51060563) is [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate.
What is the SMILES notation for [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The canonical SMILES for [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is O=C(CNC(=O)c1ccc(Cl)c(Cl)c1)N/N=C/c1ccc(OC(=O)c2cccc(Br)c2)cc1.
What is the InChIKey of [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
The InChIKey is OAROTIOSPBHSRQ-KVSWJAHQSA-N. The full InChI is InChI=1S/C23H16BrCl2N3O4/c24-17-3-1-2-16(10-17)23(32)33-18-7-4-14(5-8-18)12-28-29-21(30)13-27-22(31)15-6-9-19(25)20(26)11-15/h1-12H,13H2,(H,27,31)(H,29,30)/b28-12+.
What are the key properties of [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate?
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate has a molecular weight of 549.21 g/mol, XLogP of 4.86, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate is sourced from PubChem (CID 51060563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).