[2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C22H15FN2O5 — CID 6877459

IUPAC[2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C22H15FN2O5/c23-17-6-3-5-14(10-17)21(26)25-24-12-16-4-1-2-7-18(16)30-22(27)15-8-9-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12+
InChIKeyLYZYSDXWWKZWHH-WYMPLXKRSA-N
MW406.37 g/mol
LogP3.54
Rot. Bonds5

About [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6877459) has the molecular formula C22H15FN2O5 and a molecular weight of 406.37 g/mol. Its IUPAC name is [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID6877459
Molecular FormulaC22H15FN2O5
Molecular Weight406.37 g/mol
Exact Mass406.10
IUPAC Name[2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1
InChIInChI=1S/C22H15FN2O5/c23-17-6-3-5-14(10-17)21(26)25-24-12-16-4-1-2-7-18(16)30-22(27)15-8-9-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12+
InChIKeyLYZYSDXWWKZWHH-WYMPLXKRSA-N
XLogP3.54
TPSA86.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.37
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 6877459) is [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(N/N=C/c1ccccc1OC(=O)c1ccc2c(c1)OCO2)c1cccc(F)c1.
What is the InChIKey of [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is LYZYSDXWWKZWHH-WYMPLXKRSA-N. The full InChI is InChI=1S/C22H15FN2O5/c23-17-6-3-5-14(10-17)21(26)25-24-12-16-4-1-2-7-18(16)30-22(27)15-8-9-19-20(11-15)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12+.
What are the key properties of [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 406.37 g/mol, XLogP of 3.54, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[(3-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6877459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).