ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

C24H25N3O8 — CID 16766950

IUPACethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2c(/C=N\NC(=O)c3ccccc3)c(OC)c3c(c2OC)OCO3)C1
InChIInChI=1S/C24H25N3O8/c1-4-32-24(29)18-11-15(35-27-18)10-16-17(12-25-26-23(28)14-8-6-5-7-9-14)20(31-3)22-21(19(16)30-2)33-13-34-22/h5-9,12,15H,4,10-11,13H2,1-3H3,(H,26,28)/b25-12-
InChIKeyIWQQVOAAYYHURP-ROTLSHHCSA-N
MW483.48 g/mol
LogP2.45
Rot. Bonds9

About ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate

ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (PubChem CID 16766950) has the molecular formula C24H25N3O8 and a molecular weight of 483.48 g/mol. Its IUPAC name is ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
PubChem CID16766950
Molecular FormulaC24H25N3O8
Molecular Weight483.48 g/mol
Exact Mass483.16
IUPAC Nameethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
SMILESCCOC(=O)C1=NOC(Cc2c(/C=N\NC(=O)c3ccccc3)c(OC)c3c(c2OC)OCO3)C1
InChIInChI=1S/C24H25N3O8/c1-4-32-24(29)18-11-15(35-27-18)10-16-17(12-25-26-23(28)14-8-6-5-7-9-14)20(31-3)22-21(19(16)30-2)33-13-34-22/h5-9,12,15H,4,10-11,13H2,1-3H3,(H,26,28)/b25-12-
InChIKeyIWQQVOAAYYHURP-ROTLSHHCSA-N
XLogP2.45
TPSA126.27 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.48
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate with MolForge

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Related Compounds

ethyl (5S)-5-[[4,7-dimethoxy-6-[(E)-(pyridine-4-carbonylhydrazinylidene)methyl]-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416341
ethyl (5S)-5-[[4,7-dimethoxy-6-[(E)-[(4-nitrobenzoyl)hydrazinylidene]methyl]-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 98081872
ethyl (5S)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26415838
ethyl (5R)-5-[[6-[(E)-(carbamoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26415840
ethyl (5S)-5-[[4-[(Z)-(carbamothioylhydrazinylidene)methyl]-6,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416359
ethyl 5-[(6-formyl-4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 16767172
ethyl (5R)-5-[(4,6-dibromo-7-methoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 26416613
5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(E)-[2-(trifluoromethyl)phenyl]methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 16767186
ethyl (5R)-5-[(6,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 42583907
[(Z)-[5-[[(5R)-3-(4-fluorophenyl)-4,5-dihydro-1,2-oxazol-5-yl]methyl]-6,7-dimethoxy-1,3-benzodioxol-4-yl]methylideneamino]urea
CID 26416944
(5R)-5-[(4,7-dimethoxy-1,3-benzodioxol-5-yl)methyl]-N-[(Z)-(4-fluorophenyl)methylideneamino]-4,5-dihydro-1,2-oxazole-3-carboxamide
CID 26416801
ethyl 5-(1,3-benzodioxol-5-ylmethyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 11644804

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The IUPAC name of ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate (CID 16766950) is ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The canonical SMILES for ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is CCOC(=O)C1=NOC(Cc2c(/C=N\NC(=O)c3ccccc3)c(OC)c3c(c2OC)OCO3)C1.
What is the InChIKey of ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
The InChIKey is IWQQVOAAYYHURP-ROTLSHHCSA-N. The full InChI is InChI=1S/C24H25N3O8/c1-4-32-24(29)18-11-15(35-27-18)10-16-17(12-25-26-23(28)14-8-6-5-7-9-14)20(31-3)22-21(19(16)30-2)33-13-34-22/h5-9,12,15H,4,10-11,13H2,1-3H3,(H,26,28)/b25-12-.
What are the key properties of ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate?
ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate has a molecular weight of 483.48 g/mol, XLogP of 2.45, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[6-[(Z)-(benzoylhydrazinylidene)methyl]-4,7-dimethoxy-1,3-benzodioxol-5-yl]methyl]-4,5-dihydro-1,2-oxazole-3-carboxylate is sourced from PubChem (CID 16766950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).