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

C26H24ClN3O4 — CID 6871630

IUPAC[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClN3O4/c1-26(2,3)25(33)29-21-14-10-17(11-15-21)23(31)30-28-16-19-6-4-5-7-22(19)34-24(32)18-8-12-20(27)13-9-18/h4-16H,1-3H3,(H,29,33)(H,30,31)/b28-16+
InChIKeyZTUAAIMNWKKUQR-LQKURTRISA-N
MW477.95 g/mol
LogP5.31
Rot. Bonds6

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

[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (PubChem CID 6871630) has the molecular formula C26H24ClN3O4 and a molecular weight of 477.95 g/mol. Its IUPAC name is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.

Molecular Properties

Compound Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
PubChem CID6871630
Molecular FormulaC26H24ClN3O4
Molecular Weight477.95 g/mol
Exact Mass477.15
IUPAC Name[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
SMILESCC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H24ClN3O4/c1-26(2,3)25(33)29-21-14-10-17(11-15-21)23(31)30-28-16-19-6-4-5-7-22(19)34-24(32)18-8-12-20(27)13-9-18/h4-16H,1-3H3,(H,29,33)(H,30,31)/b28-16+
InChIKeyZTUAAIMNWKKUQR-LQKURTRISA-N
XLogP5.31
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.95
LogP ≤ 55.31
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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Related Compounds

[2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 3,4,5-trimethoxybenzoate
CID 3104580
[2-[(Z)-[[2-(4-chloroanilino)-2-oxoacetyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 6290283
[2-[[[3-[(4-chlorobenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126231194
[2-[(E)-3-[2-[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinyl]-3-oxoprop-1-enyl]phenyl] 4-chlorobenzoate
CID 126045038
[2-[[[3-[(4-methylbenzoyl)amino]benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 126226558
[2-[(E)-[(4-acetamidobenzoyl)hydrazinylidene]methyl]-4-chlorophenyl] 4-chlorobenzoate
CID 126226465
[4-[[(4-chlorobenzoyl)hydrazinylidene]methyl]-3-(4-chlorobenzoyl)oxyphenyl] 4-chlorobenzoate
CID 4079306
[2-[[(5-bromo-2-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 5081915
[2-[3-[2-[[(4-chlorobenzoyl)hydrazinylidene]methyl]phenoxy]-3-oxoprop-1-enyl]phenyl] 3-methylbenzoate
CID 3864281
4-chloro-N-[(Z)-(2-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 124508573
[3-(4-chlorobenzoyl)oxy-4-[[(4-methoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-chlorobenzoate
CID 4646056
[4-bromo-2-[[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] acetate
CID 4247095

Frequently Asked Questions

What is the IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The IUPAC name of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate (CID 6871630) is [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate.
What is the SMILES notation for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The canonical SMILES for [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate is CC(C)(C)C(=O)Nc1ccc(C(=O)N/N=C/c2ccccc2OC(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
The InChIKey is ZTUAAIMNWKKUQR-LQKURTRISA-N. The full InChI is InChI=1S/C26H24ClN3O4/c1-26(2,3)25(33)29-21-14-10-17(11-15-21)23(31)30-28-16-19-6-4-5-7-22(19)34-24(32)18-8-12-20(27)13-9-18/h4-16H,1-3H3,(H,29,33)(H,30,31)/b28-16+.
What are the key properties of [2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate?
[2-[(E)-[[4-(2,2-dimethylpropanoylamino)benzoyl]hydrazinylidene]methyl]phenyl] 4-chlorobenzoate has a molecular weight of 477.95 g/mol, XLogP of 5.31, 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] 4-chlorobenzoate is sourced from PubChem (CID 6871630), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).