[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

C22H15FN2O5 — CID 5436128

IUPAC[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(N/N=C\c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccc(F)cc1
InChIInChI=1S/C22H15FN2O5/c23-17-7-4-15(5-8-17)21(26)25-24-12-14-2-1-3-18(10-14)30-22(27)16-6-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12-
InChIKeyFBBXYQYMARCVBW-MSXFZWOLSA-N
MW406.37 g/mol
LogP3.54
Rot. Bonds5

About [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate

[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 5436128) has the molecular formula C22H15FN2O5 and a molecular weight of 406.37 g/mol. Its IUPAC name is [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID5436128
Molecular FormulaC22H15FN2O5
Molecular Weight406.37 g/mol
Exact Mass406.10
IUPAC Name[3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
SMILESO=C(N/N=C\c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccc(F)cc1
InChIInChI=1S/C22H15FN2O5/c23-17-7-4-15(5-8-17)21(26)25-24-12-14-2-1-3-18(10-14)30-22(27)16-6-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12-
InChIKeyFBBXYQYMARCVBW-MSXFZWOLSA-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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Related Compounds

[3-[[(3-chlorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1087241
[3-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3099709
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1048703
[3-[[(3-chloro-1-benzothiophene-2-carbonyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4221903
N-[(3-hydroxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 2693777
[3-[(E)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]phenyl] 3-fluorobenzoate
CID 171980808
[3-[[[2-(2-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3568298
[3-[[[2-(3-chlorophenoxy)acetyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 4043604
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3-methylbenzoate
CID 3379561
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6244570
[4-[(pyridine-3-carbonylhydrazinylidene)methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 1206119
[2-[2-[(2E)-2-[[3-(1,3-benzodioxole-5-carbonyloxy)phenyl]methylidene]hydrazinyl]-2-oxoethoxy]phenyl]-oxidoazanium
CID 144523426

Frequently Asked Questions

What is the IUPAC name of [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate (CID 5436128) is [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is O=C(N/N=C\c1cccc(OC(=O)c2ccc3c(c2)OCO3)c1)c1ccc(F)cc1.
What is the InChIKey of [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is FBBXYQYMARCVBW-MSXFZWOLSA-N. The full InChI is InChI=1S/C22H15FN2O5/c23-17-7-4-15(5-8-17)21(26)25-24-12-14-2-1-3-18(10-14)30-22(27)16-6-9-19-20(11-16)29-13-28-19/h1-12H,13H2,(H,25,26)/b24-12-.
What are the key properties of [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate?
[3-[(Z)-[(4-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 [3-[(Z)-[(4-fluorobenzoyl)hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 5436128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).