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

C22H18N2O7 — CID 56696821

IUPAC[4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(OC(=O)c2ccco2)ccc1/C=N/NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C22H18N2O7/c1-27-19-11-15(30-22(26)18-7-4-10-28-18)9-8-14(19)12-23-24-21(25)20-13-29-16-5-2-3-6-17(16)31-20/h2-12,20H,13H2,1H3,(H,24,25)/b23-12+
InChIKeyDAUCUPPLMOPXKW-FSJBWODESA-N
MW422.39 g/mol
LogP2.80
Rot. Bonds6

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

[4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate (PubChem CID 56696821) has the molecular formula C22H18N2O7 and a molecular weight of 422.39 g/mol. Its IUPAC name is [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate.

Molecular Properties

Compound Name[4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate
PubChem CID56696821
Molecular FormulaC22H18N2O7
Molecular Weight422.39 g/mol
Exact Mass422.11
IUPAC Name[4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate
SMILESCOc1cc(OC(=O)c2ccco2)ccc1/C=N/NC(=O)C1COc2ccccc2O1
InChIInChI=1S/C22H18N2O7/c1-27-19-11-15(30-22(26)18-7-4-10-28-18)9-8-14(19)12-23-24-21(25)20-13-29-16-5-2-3-6-17(16)31-20/h2-12,20H,13H2,1H3,(H,24,25)/b23-12+
InChIKeyDAUCUPPLMOPXKW-FSJBWODESA-N
XLogP2.80
TPSA108.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.39
LogP ≤ 52.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-[(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] furan-2-carboxylate
CID 5151856
N-[(E)-(2-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 5331404
[2-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 25251508
N-[(E)-(2-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135683873
N-[(E)-(2-propan-2-yloxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 42992096
(3S)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850014
(3R)-N-[(Z)-(2,3-dibromo-4-hydroxy-5-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 136850013
(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
6-[(Z)-[[(3R)-2,3-dihydro-1,4-benzodioxine-3-carbonyl]hydrazinylidene]methyl]-2,3-dimethoxybenzoate
CID 8974652
N-[(2-chloro-7-methoxyquinolin-3-yl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 4146169
(3S)-N-[(E)-(4-hydroxy-3-methoxyphenyl)methylideneamino]-2,3-dihydro-1,4-benzodioxine-3-carboxamide
CID 135688087

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate?
The IUPAC name of [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate (CID 56696821) is [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate.
What is the SMILES notation for [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate?
The canonical SMILES for [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate is COc1cc(OC(=O)c2ccco2)ccc1/C=N/NC(=O)C1COc2ccccc2O1.
What is the InChIKey of [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate?
The InChIKey is DAUCUPPLMOPXKW-FSJBWODESA-N. The full InChI is InChI=1S/C22H18N2O7/c1-27-19-11-15(30-22(26)18-7-4-10-28-18)9-8-14(19)12-23-24-21(25)20-13-29-16-5-2-3-6-17(16)31-20/h2-12,20H,13H2,1H3,(H,24,25)/b23-12+.
What are the key properties of [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate?
[4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate has a molecular weight of 422.39 g/mol, XLogP of 2.80, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-(2,3-dihydro-1,4-benzodioxine-3-carbonylhydrazinylidene)methyl]-3-methoxyphenyl] furan-2-carboxylate is sourced from PubChem (CID 56696821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).