[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C26H25N3O5 — CID 5430393

IUPAC[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O5/c1-3-24(30)28-21-13-11-19(12-14-21)25(31)29-27-17-18-10-15-22(23(16-18)33-4-2)34-26(32)20-8-6-5-7-9-20/h5-17H,3-4H2,1-2H3,(H,28,30)(H,29,31)/b27-17-
InChIKeyNCAMWRRUJCGZPI-PKAZHMFMSA-N
MW459.50 g/mol
LogP4.42
Rot. Bonds9

About [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 5430393) has the molecular formula C26H25N3O5 and a molecular weight of 459.50 g/mol. Its IUPAC name is [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID5430393
Molecular FormulaC26H25N3O5
Molecular Weight459.50 g/mol
Exact Mass459.18
IUPAC Name[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1
InChIInChI=1S/C26H25N3O5/c1-3-24(30)28-21-13-11-19(12-14-21)25(31)29-27-17-18-10-15-22(23(16-18)33-4-2)34-26(32)20-8-6-5-7-9-20/h5-17H,3-4H2,1-2H3,(H,28,30)(H,29,31)/b27-17-
InChIKeyNCAMWRRUJCGZPI-PKAZHMFMSA-N
XLogP4.42
TPSA106.09 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500459.50
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 5430393) is [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is CCOc1cc(/C=N\NC(=O)c2ccc(NC(=O)CC)cc2)ccc1OC(=O)c1ccccc1.
What is the InChIKey of [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is NCAMWRRUJCGZPI-PKAZHMFMSA-N. The full InChI is InChI=1S/C26H25N3O5/c1-3-24(30)28-21-13-11-19(12-14-21)25(31)29-27-17-18-10-15-22(23(16-18)33-4-2)34-26(32)20-8-6-5-7-9-20/h5-17H,3-4H2,1-2H3,(H,28,30)(H,29,31)/b27-17-.
What are the key properties of [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 459.50 g/mol, XLogP of 4.42, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-ethoxy-4-[(Z)-[[4-(propanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 5430393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).