[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

C23H17BrClN3O4 — CID 6117349

IUPAC[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(CNC(=O)c1cccc(Cl)c1)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrClN3O4/c24-18-8-6-16(7-9-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)17-2-1-3-19(25)12-17/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13-
InChIKeyLYGNUXZCDDQWBU-WKIKZPBSSA-N
MW514.76 g/mol
LogP4.20
Rot. Bonds7

About [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate

[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (PubChem CID 6117349) has the molecular formula C23H17BrClN3O4 and a molecular weight of 514.76 g/mol. Its IUPAC name is [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.

Molecular Properties

Compound Name[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
PubChem CID6117349
Molecular FormulaC23H17BrClN3O4
Molecular Weight514.76 g/mol
Exact Mass513.01
IUPAC Name[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
SMILESO=C(CNC(=O)c1cccc(Cl)c1)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1
InChIInChI=1S/C23H17BrClN3O4/c24-18-8-6-16(7-9-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)17-2-1-3-19(25)12-17/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13-
InChIKeyLYGNUXZCDDQWBU-WKIKZPBSSA-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

[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3860866
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5085416
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3718143
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 6271935
3-chloro-N-[2-[2-[(4-chlorophenyl)methylidene]hydrazinyl]-2-oxoethyl]benzamide
CID 3258784
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[(Z)-[[2-(naphthalene-1-carbonylamino)acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6182259
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[[[2-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[[[2-[(3,4-dimethoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 4011882
[4-[(Z)-[[2-[(2-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6185832

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The IUPAC name of [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate (CID 6117349) is [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate.
What is the SMILES notation for [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The canonical SMILES for [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is O=C(CNC(=O)c1cccc(Cl)c1)N/N=C\c1ccc(OC(=O)c2ccc(Br)cc2)cc1.
What is the InChIKey of [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
The InChIKey is LYGNUXZCDDQWBU-WKIKZPBSSA-N. The full InChI is InChI=1S/C23H17BrClN3O4/c24-18-8-6-16(7-9-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)17-2-1-3-19(25)12-17/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13-.
What are the key properties of [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate?
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate 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 [4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate is sourced from PubChem (CID 6117349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).