[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

C21H16N2O6 — CID 5151856

IUPAC[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1cccc(C=NNC(=O)C2COc3ccccc3O2)c1)c1ccco1
InChIInChI=1S/C21H16N2O6/c24-20(19-13-27-16-7-1-2-8-17(16)29-19)23-22-12-14-5-3-6-15(11-14)28-21(25)18-9-4-10-26-18/h1-12,19H,13H2,(H,23,24)
InChIKeyRGPGXXHTMWWVIH-UHFFFAOYSA-N
MW392.37 g/mol
LogP2.79
Rot. Bonds5

About [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate

[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (PubChem CID 5151856) has the molecular formula C21H16N2O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
PubChem CID5151856
Molecular FormulaC21H16N2O6
Molecular Weight392.37 g/mol
Exact Mass392.10
IUPAC Name[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
SMILESO=C(Oc1cccc(C=NNC(=O)C2COc3ccccc3O2)c1)c1ccco1
InChIInChI=1S/C21H16N2O6/c24-20(19-13-27-16-7-1-2-8-17(16)29-19)23-22-12-14-5-3-6-15(11-14)28-21(25)18-9-4-10-26-18/h1-12,19H,13H2,(H,23,24)
InChIKeyRGPGXXHTMWWVIH-UHFFFAOYSA-N
XLogP2.79
TPSA99.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.37
LogP ≤ 52.79
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-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate
CID 56696821
N-[(3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837180
(3R)-N-[(3-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749902
(3R)-N-[(3-chlorophenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 749892
[4-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 2-chlorobenzoate
CID 3385476
[4-[(E)-[[(3S)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 39358414
(3S)-N-[(4-hydroxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 740443
methyl 4-[(E)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]benzoate
CID 6898448
N-[(4-methylphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 2837155
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087
(3R)-N-[(Z)-(4-ethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5406917
(3R)-N-(pyridin-3-ylmethylideneamino)-2,3-dihydrobenzo[g][1,4]benzodioxine-3-carboxamide
CID 869809

Frequently Asked Questions

What is the IUPAC name of [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The IUPAC name of [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate (CID 5151856) is [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate.
What is the SMILES notation for [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The canonical SMILES for [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is O=C(Oc1cccc(C=NNC(=O)C2COc3ccccc3O2)c1)c1ccco1.
What is the InChIKey of [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
The InChIKey is RGPGXXHTMWWVIH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O6/c24-20(19-13-27-16-7-1-2-8-17(16)29-19)23-22-12-14-5-3-6-15(11-14)28-21(25)18-9-4-10-26-18/h1-12,19H,13H2,(H,23,24).
What are the key properties of [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate?
[3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate has a molecular weight of 392.37 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate is sourced from PubChem (CID 5151856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).