[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

C26H24N2O8 — CID 25251508

IUPAC[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)C2COc3ccccc3O2)cc(OC)c1OC
InChIInChI=1S/C26H24N2O8/c1-31-21-12-17(13-22(32-2)24(21)33-3)26(30)36-18-9-5-4-8-16(18)14-27-28-25(29)23-15-34-19-10-6-7-11-20(19)35-23/h4-14,23H,15H2,1-3H3,(H,28,29)/b27-14+
InChIKeyFEGRDNCDCXILCX-MZJWZYIUSA-N
MW492.48 g/mol
LogP3.22
Rot. Bonds8

About [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate

[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (PubChem CID 25251508) has the molecular formula C26H24N2O8 and a molecular weight of 492.48 g/mol. Its IUPAC name is [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Name[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
PubChem CID25251508
Molecular FormulaC26H24N2O8
Molecular Weight492.48 g/mol
Exact Mass492.15
IUPAC Name[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
SMILESCOc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)C2COc3ccccc3O2)cc(OC)c1OC
InChIInChI=1S/C26H24N2O8/c1-31-21-12-17(13-22(32-2)24(21)33-3)26(30)36-18-9-5-4-8-16(18)14-27-28-25(29)23-15-34-19-10-6-7-11-20(19)35-23/h4-14,23H,15H2,1-3H3,(H,28,29)/b27-14+
InChIKeyFEGRDNCDCXILCX-MZJWZYIUSA-N
XLogP3.22
TPSA113.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.48
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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'}

Analyze [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate with MolForge

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Launch Full Analysis

Related Compounds

N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
[4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate
CID 56696821
6-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8974652
N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096
(3S)-N-[(Z)-(3,5-dibromo-2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5439569
(3R)-N-[(Z)-(2-prop-2-enoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9237319
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3R)-N-[(E)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135851669
(3S)-N-[(Z)-(2-bromo-5-hydroxy-4-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 9238606
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
(3S)-6-tert-butyl-N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 7269630
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The IUPAC name of [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate (CID 25251508) is [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate.
What is the SMILES notation for [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The canonical SMILES for [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is COc1cc(C(=O)Oc2ccccc2/C=N/NC(=O)C2COc3ccccc3O2)cc(OC)c1OC.
What is the InChIKey of [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
The InChIKey is FEGRDNCDCXILCX-MZJWZYIUSA-N. The full InChI is InChI=1S/C26H24N2O8/c1-31-21-12-17(13-22(32-2)24(21)33-3)26(30)36-18-9-5-4-8-16(18)14-27-28-25(29)23-15-34-19-10-6-7-11-20(19)35-23/h4-14,23H,15H2,1-3H3,(H,28,29)/b27-14+.
What are the key properties of [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate?
[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate has a molecular weight of 492.48 g/mol, XLogP of 3.22, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate is sourced from PubChem (CID 25251508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).