[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

C26H26N2O3 — CID 51062016

IUPAC[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O3/c1-18-5-9-21(10-6-18)25(30)31-23-15-7-19(8-16-23)17-27-28-24(29)20-11-13-22(14-12-20)26(2,3)4/h5-17H,1-4H3,(H,28,29)/b27-17+
InChIKeyPEXVKCYVHZYWIK-WPWMEQJKSA-N
MW414.51 g/mol
LogP5.28
Rot. Bonds5

About [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate

[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (PubChem CID 51062016) has the molecular formula C26H26N2O3 and a molecular weight of 414.51 g/mol. Its IUPAC name is [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.

Molecular Properties

Compound Name[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
PubChem CID51062016
Molecular FormulaC26H26N2O3
Molecular Weight414.51 g/mol
Exact Mass414.19
IUPAC Name[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate
SMILESCc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1
InChIInChI=1S/C26H26N2O3/c1-18-5-9-21(10-6-18)25(30)31-23-15-7-19(8-16-23)17-27-28-24(29)20-11-13-22(14-12-20)26(2,3)4/h5-17H,1-4H3,(H,28,29)/b27-17+
InChIKeyPEXVKCYVHZYWIK-WPWMEQJKSA-N
XLogP5.28
TPSA67.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.51
LogP ≤ 55.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-propoxybenzoate
CID 51061973
[4-[[(2-hydroxybenzoyl)hydrazinylidene]methyl]phenyl] 4-tert-butylbenzoate
CID 3967331
[4-[(acetylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 5115377
[4-[(E)-[[4-[(4-methylphenyl)methoxy]benzoyl]hydrazinylidene]methyl]phenyl] benzoate
CID 45054705
[4-[(phenylcarbamothioylhydrazinylidene)methyl]phenyl] 4-tert-butylbenzoate
CID 3128400
[4-[(Z)-[(4-methylbenzoyl)hydrazinylidene]methyl]phenyl] 2-iodobenzoate
CID 6294132
[4-[(thiophene-2-carbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 4135348
[4-[(ethoxycarbonylhydrazinylidene)methyl]phenyl] 4-methylbenzoate
CID 576711
N-[(4-tert-butylphenyl)methylideneamino]-4-ethoxybenzamide
CID 4132757
[4-(4-methylphenyl)phenyl] 4-tert-butylbenzoate
CID 19171847
4-methyl-N-[(Z)-(4-propan-2-yloxyphenyl)methylideneamino]benzamide
CID 110509123
[4-[[(4-butoxybenzoyl)hydrazinylidene]methyl]phenyl] 4-butoxybenzoate
CID 4077367

Frequently Asked Questions

What is the IUPAC name of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The IUPAC name of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate (CID 51062016) is [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate.
What is the SMILES notation for [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The canonical SMILES for [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is Cc1ccc(C(=O)Oc2ccc(/C=N/NC(=O)c3ccc(C(C)(C)C)cc3)cc2)cc1.
What is the InChIKey of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
The InChIKey is PEXVKCYVHZYWIK-WPWMEQJKSA-N. The full InChI is InChI=1S/C26H26N2O3/c1-18-5-9-21(10-6-18)25(30)31-23-15-7-19(8-16-23)17-27-28-24(29)20-11-13-22(14-12-20)26(2,3)4/h5-17H,1-4H3,(H,28,29)/b27-17+.
What are the key properties of [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate?
[4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate has a molecular weight of 414.51 g/mol, XLogP of 5.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(E)-[(4-tert-butylbenzoyl)hydrazinylidene]methyl]phenyl] 4-methylbenzoate is sourced from PubChem (CID 51062016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).