[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate

C24H19FN2O6 — CID 3254109

IUPAC[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(C=NNC(=O)C2COc3ccccc3O2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C24H19FN2O6/c1-30-21-12-15(10-11-20(21)33-24(29)16-6-2-3-7-17(16)25)13-26-27-23(28)22-14-31-18-8-4-5-9-19(18)32-22/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyRYRJNJIFVUUGDP-UHFFFAOYSA-N
MW450.42 g/mol
LogP3.34
Rot. Bonds6

About [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate

[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate (PubChem CID 3254109) has the molecular formula C24H19FN2O6 and a molecular weight of 450.42 g/mol. Its IUPAC name is [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate.

Molecular Properties

Compound Name[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate
PubChem CID3254109
Molecular FormulaC24H19FN2O6
Molecular Weight450.42 g/mol
Exact Mass450.12
IUPAC Name[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate
SMILESCOc1cc(C=NNC(=O)C2COc3ccccc3O2)ccc1OC(=O)c1ccccc1F
InChIInChI=1S/C24H19FN2O6/c1-30-21-12-15(10-11-20(21)33-24(29)16-6-2-3-7-17(16)25)13-26-27-23(28)22-14-31-18-8-4-5-9-19(18)32-22/h2-13,22H,14H2,1H3,(H,27,28)
InChIKeyRYRJNJIFVUUGDP-UHFFFAOYSA-N
XLogP3.34
TPSA95.45 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.42
LogP ≤ 53.34
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

N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4306345
(3R)-N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2693889
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
N-[(E)-(3-ethoxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 46804055
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
(3R)-N-[(E)-(4-hydroxy-3-iodo-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851954
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3385476
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 4-methyl-3-nitrobenzenesulfonate
CID 3471004
(3S)-N-[(Z)-(2-fluorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5400632
[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 25251508

Frequently Asked Questions

What is the IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
The IUPAC name of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate (CID 3254109) is [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate.
What is the SMILES notation for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
The canonical SMILES for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate is COc1cc(C=NNC(=O)C2COc3ccccc3O2)ccc1OC(=O)c1ccccc1F.
What is the InChIKey of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
The InChIKey is RYRJNJIFVUUGDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O6/c1-30-21-12-15(10-11-20(21)33-24(29)16-6-2-3-7-17(16)25)13-26-27-23(28)22-14-31-18-8-4-5-9-19(18)32-22/h2-13,22H,14H2,1H3,(H,27,28).
What are the key properties of [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate?
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate has a molecular weight of 450.42 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-2-methoxyphenyl] 2-fluorobenzoate is sourced from PubChem (CID 3254109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).