[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

C22H16ClFN2O4 — CID 1154108

IUPAC[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(COc1ccccc1Cl)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H16ClFN2O4/c23-19-6-1-2-7-20(19)29-14-21(27)26-25-13-15-8-10-18(11-9-15)30-22(28)16-4-3-5-17(24)12-16/h1-13H,14H2,(H,26,27)
InChIKeyJIRKZXICDCEIKU-UHFFFAOYSA-N
MW426.83 g/mol
LogP4.23
Rot. Bonds7

About [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate

[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (PubChem CID 1154108) has the molecular formula C22H16ClFN2O4 and a molecular weight of 426.83 g/mol. Its IUPAC name is [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.

Molecular Properties

Compound Name[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
PubChem CID1154108
Molecular FormulaC22H16ClFN2O4
Molecular Weight426.83 g/mol
Exact Mass426.08
IUPAC Name[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
SMILESO=C(COc1ccccc1Cl)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1
InChIInChI=1S/C22H16ClFN2O4/c23-19-6-1-2-7-20(19)29-14-21(27)26-25-13-15-8-10-18(11-9-15)30-22(28)16-4-3-5-17(24)12-16/h1-13H,14H2,(H,26,27)
InChIKeyJIRKZXICDCEIKU-UHFFFAOYSA-N
XLogP4.23
TPSA76.99 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.83
LogP ≤ 54.23
H-Bond Donors ≤ 51
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-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 4105164
[4-[[[2-(2-methylphenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1246997
[4-[[[2-(2-bromo-4-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3992636
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3864997
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3568299
[4-[(Z)-[[2-(2,4,6-tribromophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 6247206
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-methylbenzoate
CID 3338510
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] naphthalene-1-carboxylate
CID 3688388
[4-[[[2-(2-methoxyanilino)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 1118922
[4-[(Z)-[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-chlorobenzoate
CID 6257193
[4-[[[2-(2,3-dichlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 4-methoxybenzoate
CID 3710649
[4-[[[2-[(4-chlorobenzoyl)amino]acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 3424101

Frequently Asked Questions

What is the IUPAC name of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The IUPAC name of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate (CID 1154108) is [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate.
What is the SMILES notation for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The canonical SMILES for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is O=C(COc1ccccc1Cl)NN=Cc1ccc(OC(=O)c2cccc(F)c2)cc1.
What is the InChIKey of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
The InChIKey is JIRKZXICDCEIKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClFN2O4/c23-19-6-1-2-7-20(19)29-14-21(27)26-25-13-15-8-10-18(11-9-15)30-22(28)16-4-3-5-17(24)12-16/h1-13H,14H2,(H,26,27).
What are the key properties of [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate?
[4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate has a molecular weight of 426.83 g/mol, XLogP of 4.23, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate is sourced from PubChem (CID 1154108), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).