diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate

C46H52N2O10 — CID 11686458

IUPACdiethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C/C(=N\N=C(/CC(c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C46H52N2O10/c1-7-55-43(49)41(44(50)56-8-2)37(31-21-25-35(53-5)26-22-31)29-39(33-17-13-11-14-18-33)47-48-40(34-19-15-12-16-20-34)30-38(32-23-27-36(54-6)28-24-32)42(45(51)57-9-3)46(52)58-10-4/h11-28,37-38,41-42H,7-10,29-30H2,1-6H3/b47-39+,48-40+
InChIKeyYYSUCXJODPFTHN-AOMVDHELSA-N
MW792.93 g/mol
LogP7.73
Rot. Bonds21

About diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate

diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate (PubChem CID 11686458) has the molecular formula C46H52N2O10 and a molecular weight of 792.93 g/mol. Its IUPAC name is diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
PubChem CID11686458
Molecular FormulaC46H52N2O10
Molecular Weight792.93 g/mol
Exact Mass792.36
IUPAC Namediethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate
SMILESCCOC(=O)C(C(=O)OCC)C(C/C(=N\N=C(/CC(c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccccc1)c1ccc(OC)cc1
InChIInChI=1S/C46H52N2O10/c1-7-55-43(49)41(44(50)56-8-2)37(31-21-25-35(53-5)26-22-31)29-39(33-17-13-11-14-18-33)47-48-40(34-19-15-12-16-20-34)30-38(32-23-27-36(54-6)28-24-32)42(45(51)57-9-3)46(52)58-10-4/h11-28,37-38,41-42H,7-10,29-30H2,1-6H3/b47-39+,48-40+
InChIKeyYYSUCXJODPFTHN-AOMVDHELSA-N
XLogP7.73
TPSA148.38 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds21
Heavy Atoms58
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500792.93
LogP ≤ 57.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

diethyl 2-[(1R)-1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]propanedioate
CID 97304069
1-O,1-O-diethyl 3-O-methyl (2R)-2-phenylpropane-1,1,3-tricarboxylate
CID 102323443
diethyl 2-[(1S)-3-oxo-1-phenylbutyl]propanedioate
CID 11771185
tetraethyl (2R,3S)-2,3-bis(4-methoxyphenyl)butane-1,1,4,4-tetracarboxylate
CID 10602909
ethyl 4-amino-2-(4-methoxybenzoyl)-3-(4-methoxyphenyl)butanoate
CID 10833035
ethyl 4-cyano-4-(4-methoxyphenyl)-3-phenylbutanoate
CID 12835005
diethyl 2-[(S)-(ethoxycarbonylamino)-(4-methoxyphenyl)methyl]propanedioate
CID 7323007
ethyl 2-bromo-3-(4-methoxyphenyl)imino-3-phenylpropanoate
CID 154707933
ethyl N-[1-(4-methoxyphenyl)-3-oxo-3-phenylpropyl]carbamate
CID 86017823
diethyl 2-[(1S)-1-(4-methoxyphenyl)-2-nitroethyl]butanedioate
CID 102314376
anisole;ethyl 2-methylpropanoate
CID 177064087
ethyl 2-anilino-2-(4-methoxyphenyl)acetate
CID 60992586

Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate?
The IUPAC name of diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate (CID 11686458) is diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate.
What is the SMILES notation for diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate?
The canonical SMILES for diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate is CCOC(=O)C(C(=O)OCC)C(C/C(=N\N=C(/CC(c1ccc(OC)cc1)C(C(=O)OCC)C(=O)OCC)c1ccccc1)c1ccccc1)c1ccc(OC)cc1.
What is the InChIKey of diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate?
The InChIKey is YYSUCXJODPFTHN-AOMVDHELSA-N. The full InChI is InChI=1S/C46H52N2O10/c1-7-55-43(49)41(44(50)56-8-2)37(31-21-25-35(53-5)26-22-31)29-39(33-17-13-11-14-18-33)47-48-40(34-19-15-12-16-20-34)30-38(32-23-27-36(54-6)28-24-32)42(45(51)57-9-3)46(52)58-10-4/h11-28,37-38,41-42H,7-10,29-30H2,1-6H3/b47-39+,48-40+.
What are the key properties of diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate?
diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate has a molecular weight of 792.93 g/mol, XLogP of 7.73, 21 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(3E)-3-[(E)-[5-ethoxy-4-ethoxycarbonyl-3-(4-methoxyphenyl)-5-oxo-1-phenylpentylidene]hydrazinylidene]-1-(4-methoxyphenyl)-3-phenylpropyl]propanedioate is sourced from PubChem (CID 11686458), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).