[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

C23H17FN2O6 — CID 6244570

IUPAC[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17FN2O6/c1-29-20-9-14(12-25-26-22(27)15-3-2-4-17(24)10-15)5-7-19(20)32-23(28)16-6-8-18-21(11-16)31-13-30-18/h2-12H,13H2,1H3,(H,26,27)/b25-12-
InChIKeyDRXXNXVFKSJCOM-ROTLSHHCSA-N
MW436.40 g/mol
LogP3.55
Rot. Bonds6

About [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate

[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (PubChem CID 6244570) has the molecular formula C23H17FN2O6 and a molecular weight of 436.40 g/mol. Its IUPAC name is [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.

Molecular Properties

Compound Name[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
PubChem CID6244570
Molecular FormulaC23H17FN2O6
Molecular Weight436.40 g/mol
Exact Mass436.11
IUPAC Name[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
SMILESCOc1cc(/C=N\NC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C23H17FN2O6/c1-29-20-9-14(12-25-26-22(27)15-3-2-4-17(24)10-15)5-7-19(20)32-23(28)16-6-8-18-21(11-16)31-13-30-18/h2-12H,13H2,1H3,(H,26,27)/b25-12-
InChIKeyDRXXNXVFKSJCOM-ROTLSHHCSA-N
XLogP3.55
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.40
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-[(Z)-(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 3,4-dichlorobenzoate
CID 6002211
[4-[(1,3-benzodioxole-5-carbonylhydrazinylidene)methyl]phenyl] 3,4-dimethoxybenzoate
CID 4276928
[2-methoxy-4-[(methoxycarbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 3350577
N-(1,3-benzodioxol-5-ylmethylideneamino)-3,4-dimethoxybenzamide
CID 2063694
[2-methoxy-4-[[(2-methylpropan-2-yl)oxycarbonylhydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 3967921
[4-[(Z)-[[(E)-2-benzamido-3-(1,3-benzodioxol-5-yl)prop-2-enoyl]hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 6295805
[4-[[(2-hydroxy-2-phenylacetyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate
CID 3543580
[4-[(Z)-[[2-(3,4-dimethoxyphenyl)acetyl]hydrazinylidene]methyl]-2-methoxyphenyl] 3-fluorobenzoate
CID 5447050
[4-[(2,3-dihydro-1,4-benzodioxine-6-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] furan-2-carboxylate
CID 5151855
[2-methoxy-4-[(E)-(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 3-fluorobenzoate
CID 171985527
[2-[[[3-[(4-acetyloxy-3-methoxybenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 1,3-benzodioxole-5-carboxylate
CID 126233032
N-[(E)-(3-methoxy-4-propoxyphenyl)methylideneamino]-1,3-benzodioxole-5-carboxamide
CID 6894146

Frequently Asked Questions

What is the IUPAC name of [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The IUPAC name of [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate (CID 6244570) is [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate.
What is the SMILES notation for [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The canonical SMILES for [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is COc1cc(/C=N\NC(=O)c2cccc(F)c2)ccc1OC(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
The InChIKey is DRXXNXVFKSJCOM-ROTLSHHCSA-N. The full InChI is InChI=1S/C23H17FN2O6/c1-29-20-9-14(12-25-26-22(27)15-3-2-4-17(24)10-15)5-7-19(20)32-23(28)16-6-8-18-21(11-16)31-13-30-18/h2-12H,13H2,1H3,(H,26,27)/b25-12-.
What are the key properties of [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate?
[4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate has a molecular weight of 436.40 g/mol, XLogP of 3.55, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(Z)-[(3-fluorobenzoyl)hydrazinylidene]methyl]-2-methoxyphenyl] 1,3-benzodioxole-5-carboxylate is sourced from PubChem (CID 6244570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).