methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

C25H23N3O6 — CID 51060793

IUPACmethyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H23N3O6/c1-32-21-13-11-20(12-14-21)27-23(29)24(30)28-26-15-19-5-3-4-6-22(19)34-16-17-7-9-18(10-8-17)25(31)33-2/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b26-15+
InChIKeyMDISNDAJRULGIU-CVKSISIWSA-N
MW461.47 g/mol
LogP3.15
Rot. Bonds8

About methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate

methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (PubChem CID 51060793) has the molecular formula C25H23N3O6 and a molecular weight of 461.47 g/mol. Its IUPAC name is methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
PubChem CID51060793
Molecular FormulaC25H23N3O6
Molecular Weight461.47 g/mol
Exact Mass461.16
IUPAC Namemethyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate
SMILESCOC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc1
InChIInChI=1S/C25H23N3O6/c1-32-21-13-11-20(12-14-21)27-23(29)24(30)28-26-15-19-5-3-4-6-22(19)34-16-17-7-9-18(10-8-17)25(31)33-2/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b26-15+
InChIKeyMDISNDAJRULGIU-CVKSISIWSA-N
XLogP3.15
TPSA115.32 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.47
LogP ≤ 53.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The IUPAC name of methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate (CID 51060793) is methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate.
What is the SMILES notation for methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The canonical SMILES for methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is COC(=O)c1ccc(COc2ccccc2/C=N/NC(=O)C(=O)Nc2ccc(OC)cc2)cc1.
What is the InChIKey of methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
The InChIKey is MDISNDAJRULGIU-CVKSISIWSA-N. The full InChI is InChI=1S/C25H23N3O6/c1-32-21-13-11-20(12-14-21)27-23(29)24(30)28-26-15-19-5-3-4-6-22(19)34-16-17-7-9-18(10-8-17)25(31)33-2/h3-15H,16H2,1-2H3,(H,27,29)(H,28,30)/b26-15+.
What are the key properties of methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate?
methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate has a molecular weight of 461.47 g/mol, XLogP of 3.15, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[(E)-[[2-(4-methoxyanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoate is sourced from PubChem (CID 51060793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).