[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

C23H17FIN3O4 — CID 51060577

IUPAC[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C23H17FIN3O4/c24-17-9-7-16(8-10-17)22(30)26-14-21(29)28-27-13-15-5-11-18(12-6-15)32-23(31)19-3-1-2-4-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKeySQSXMMSMLCAVNI-UVHMKAGCSA-N
MW545.31 g/mol
LogP3.53
Rot. Bonds7

About [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate

[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (PubChem CID 51060577) has the molecular formula C23H17FIN3O4 and a molecular weight of 545.31 g/mol. Its IUPAC name is [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.

Molecular Properties

Compound Name[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
PubChem CID51060577
Molecular FormulaC23H17FIN3O4
Molecular Weight545.31 g/mol
Exact Mass545.02
IUPAC Name[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
SMILESO=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1
InChIInChI=1S/C23H17FIN3O4/c24-17-9-7-16(8-10-17)22(30)26-14-21(29)28-27-13-15-5-11-18(12-6-15)32-23(31)19-3-1-2-4-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+
InChIKeySQSXMMSMLCAVNI-UVHMKAGCSA-N
XLogP3.53
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.31
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Analyze [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[4-[(Z)-[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] benzoate
CID 124541241
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 6114048
[4-[[(4-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 3415609
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 5085416
[4-[[[2-[(2-iodobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3,4-dimethoxybenzoate
CID 3871272
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-methylbenzoate
CID 4142908
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 2-chlorobenzoate
CID 6031077
[4-[[[2-[(3-bromobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-fluorobenzoate
CID 4303570
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[(Z)-[[2-[(4-methoxybenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 6048625

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The IUPAC name of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate (CID 51060577) is [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate.
What is the SMILES notation for [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The canonical SMILES for [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is O=C(CNC(=O)c1ccc(F)cc1)N/N=C/c1ccc(OC(=O)c2ccccc2I)cc1.
What is the InChIKey of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
The InChIKey is SQSXMMSMLCAVNI-UVHMKAGCSA-N. The full InChI is InChI=1S/C23H17FIN3O4/c24-17-9-7-16(8-10-17)22(30)26-14-21(29)28-27-13-15-5-11-18(12-6-15)32-23(31)19-3-1-2-4-20(19)25/h1-13H,14H2,(H,26,30)(H,28,29)/b27-13+.
What are the key properties of [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate?
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate has a molecular weight of 545.31 g/mol, XLogP of 3.53, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate is sourced from PubChem (CID 51060577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).