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

About 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

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 (PubChem CID 26416341) has the molecular formula C23H24N4O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name	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
PubChem CID	26416341
Molecular Formula	C23H24N4O8
Molecular Weight	484.47 g/mol
Exact Mass	484.16
IUPAC Name	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
SMILES	CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)c3ccncc3)c(OC)c3c(c2OC)OCO3)C1
InChI	InChI=1S/C23H24N4O8/c1-4-32-23(29)17-10-14(35-27-17)9-15-16(11-25-26-22(28)13-5-7-24-8-6-13)19(31-3)21-20(18(15)30-2)33-12-34-21/h5-8,11,14H,4,9-10,12H2,1-3H3,(H,26,28)/b25-11+/t14-/m0/s1
InChIKey	DHXPRMSENHDWDI-BKUHRTFNSA-N
XLogP	1.84
TPSA	139.16 Å²
H-Bond Donors	1
H-Bond Acceptors	11
Rotatable Bonds	9
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	484.47
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 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?

The IUPAC name of 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) is 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.

What is the SMILES notation for 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?

The canonical SMILES for 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 is CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)c3ccncc3)c(OC)c3c(c2OC)OCO3)C1.

What is the InChIKey of 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?

The InChIKey is DHXPRMSENHDWDI-BKUHRTFNSA-N. The full InChI is InChI=1S/C23H24N4O8/c1-4-32-23(29)17-10-14(35-27-17)9-15-16(11-25-26-22(28)13-5-7-24-8-6-13)19(31-3)21-20(18(15)30-2)33-12-34-21/h5-8,11,14H,4,9-10,12H2,1-3H3,(H,26,28)/b25-11+/t14-/m0/s1.

What are the key properties of 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?

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 has a molecular weight of 484.47 g/mol, XLogP of 1.84, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 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 is sourced from PubChem (CID 26416341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).