[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

C26H25N3O4 — CID 6871624

IUPAC[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)25(32)28-21-15-13-18(14-16-21)23(30)29-27-17-20-11-7-8-12-22(20)33-24(31)19-9-5-4-6-10-19/h4-17H,1-3H3,(H,28,32)(H,29,30)/b27-17+
InChIKeyXHTWTEOUKQJDIZ-WPWMEQJKSA-N
MW443.50 g/mol
LogP4.65
Rot. Bonds6

About [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate

[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (PubChem CID 6871624) has the molecular formula C26H25N3O4 and a molecular weight of 443.50 g/mol. Its IUPAC name is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
PubChem CID6871624
Molecular FormulaC26H25N3O4
Molecular Weight443.50 g/mol
Exact Mass443.18
IUPAC Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)cc1
InChIInChI=1S/C26H25N3O4/c1-26(2,3)25(32)28-21-15-13-18(14-16-21)23(30)29-27-17-20-11-7-8-12-22(20)33-24(31)19-9-5-4-6-10-19/h4-17H,1-3H3,(H,28,32)(H,29,30)/b27-17+
InChIKeyXHTWTEOUKQJDIZ-WPWMEQJKSA-N
XLogP4.65
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.50
LogP ≤ 54.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate (CID 6871624) is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate.
What is the SMILES notation for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The canonical SMILES for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccccc2)cc1.
What is the InChIKey of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
The InChIKey is XHTWTEOUKQJDIZ-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H25N3O4/c1-26(2,3)25(32)28-21-15-13-18(14-16-21)23(30)29-27-17-20-11-7-8-12-22(20)33-24(31)19-9-5-4-6-10-19/h4-17H,1-3H3,(H,28,32)(H,29,30)/b27-17+.
What are the key properties of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate?
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate has a molecular weight of 443.50 g/mol, XLogP of 4.65, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] benzoate is sourced from PubChem (CID 6871624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).