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

C24H24N4O10 — CID 98081872

IUPACethyl (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
SMILESCCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c3c(c2OC)OCO3)C1
InChIInChI=1S/C24H24N4O10/c1-4-35-24(30)18-10-15(38-27-18)9-16-17(20(34-3)22-21(19(16)33-2)36-12-37-22)11-25-26-23(29)13-5-7-14(8-6-13)28(31)32/h5-8,11,15H,4,9-10,12H2,1-3H3,(H,26,29)/b25-11+/t15-/m0/s1
InChIKeyAHTICCSELNINPN-OZKYXLFASA-N
MW528.47 g/mol
LogP2.36
Rot. Bonds10

About 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

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 (PubChem CID 98081872) has the molecular formula C24H24N4O10 and a molecular weight of 528.47 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameethyl (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
PubChem CID98081872
Molecular FormulaC24H24N4O10
Molecular Weight528.47 g/mol
Exact Mass528.15
IUPAC Nameethyl (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
SMILESCCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c3c(c2OC)OCO3)C1
InChIInChI=1S/C24H24N4O10/c1-4-35-24(30)18-10-15(38-27-18)9-16-17(20(34-3)22-21(19(16)33-2)36-12-37-22)11-25-26-23(29)13-5-7-14(8-6-13)28(31)32/h5-8,11,15H,4,9-10,12H2,1-3H3,(H,26,29)/b25-11+/t15-/m0/s1
InChIKeyAHTICCSELNINPN-OZKYXLFASA-N
XLogP2.36
TPSA169.41 Ų
H-Bond Donors1
H-Bond Acceptors12
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.47
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCOC(=O)C1=NO[C@@H](Cc2c(/C=N/NC(=O)c3ccc([N+](=O)[O-])cc3)c(OC)c3c(c2OC)OCO3)C1.
What is the InChIKey of 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?
The InChIKey is AHTICCSELNINPN-OZKYXLFASA-N. The full InChI is InChI=1S/C24H24N4O10/c1-4-35-24(30)18-10-15(38-27-18)9-16-17(20(34-3)22-21(19(16)33-2)36-12-37-22)11-25-26-23(29)13-5-7-14(8-6-13)28(31)32/h5-8,11,15H,4,9-10,12H2,1-3H3,(H,26,29)/b25-11+/t15-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 528.47 g/mol, XLogP of 2.36, 10 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 98081872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).