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

C23H17ClFN3O4 — CID 5085416

IUPAC[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESO=C(CNC(=O)c1ccc(F)cc1)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H17ClFN3O4/c24-18-3-1-2-17(12-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)16-6-8-19(25)9-7-16/h1-13H,14H2,(H,26,30)(H,28,29)
InChIKeyWPIGBONRQSTYLY-UHFFFAOYSA-N
MW453.86 g/mol
LogP3.58
Rot. Bonds7

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

[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (PubChem CID 5085416) has the molecular formula C23H17ClFN3O4 and a molecular weight of 453.86 g/mol. Its IUPAC name is [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.

Molecular Properties

Compound Name[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
PubChem CID5085416
Molecular FormulaC23H17ClFN3O4
Molecular Weight453.86 g/mol
Exact Mass453.09
IUPAC Name[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
SMILESO=C(CNC(=O)c1ccc(F)cc1)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1
InChIInChI=1S/C23H17ClFN3O4/c24-18-3-1-2-17(12-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)16-6-8-19(25)9-7-16/h1-13H,14H2,(H,26,30)(H,28,29)
InChIKeyWPIGBONRQSTYLY-UHFFFAOYSA-N
XLogP3.58
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.86
LogP ≤ 53.58
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-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060721
[4-[(Z)-[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-bromobenzoate
CID 6117349
[4-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-ethoxybenzoate
CID 3860866
[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-[(3-methylbenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3554091
[4-[(E)-[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 51060577
[4-[(E)-[[2-[(3,4-dichlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-bromobenzoate
CID 51060563
[4-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 40963720
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[2-[[[2-[(3-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 3766631

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The IUPAC name of [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate (CID 5085416) is [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate.
What is the SMILES notation for [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The canonical SMILES for [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is O=C(CNC(=O)c1ccc(F)cc1)NN=Cc1ccc(OC(=O)c2cccc(Cl)c2)cc1.
What is the InChIKey of [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
The InChIKey is WPIGBONRQSTYLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H17ClFN3O4/c24-18-3-1-2-17(12-18)23(31)32-20-10-4-15(5-11-20)13-27-28-21(29)14-26-22(30)16-6-8-19(25)9-7-16/h1-13H,14H2,(H,26,30)(H,28,29).
What are the key properties of [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate?
[4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate has a molecular weight of 453.86 g/mol, XLogP of 3.58, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-[(4-fluorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate is sourced from PubChem (CID 5085416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).