4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide

C37H39N3O2 — CID 67352260

About 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide

4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide (PubChem CID 67352260) has the molecular formula C37H39N3O2 and a molecular weight of 557.74 g/mol. Its IUPAC name is 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide.

Molecular Properties

• Compound Name: 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
• PubChem CID: 67352260
• Molecular Formula: C37H39N3O2
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.30
• IUPAC Name: 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide
• SMILES: CC(C)(C)c1ccc(COc2ccccc2C=CC(CCc2ccc(C#N)cc2)Cc2ccc(C(=O)NN)cc2)cc1
• InChI: InChI=1S/C37H39N3O2/c1-37(2,3)34-22-17-31(18-23-34)26-42-35-7-5-4-6-32(35)19-14-28(11-8-27-9-12-30(25-38)13-10-27)24-29-15-20-33(21-16-29)36(41)40-39/h4-7,9-10,12-23,28H,8,11,24,26,39H2,1-3H3,(H,40,41)
• InChIKey: JRMGLNSWJHPNTE-UHFFFAOYSA-N
• XLogP: 7.54
• TPSA: 88.14 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.74
LogP ≤ 5	7.54
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide?

The IUPAC name of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide (CID 67352260) is 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide.

What is the SMILES notation for 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide?

The canonical SMILES for 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide is CC(C)(C)c1ccc(COc2ccccc2C=CC(CCc2ccc(C#N)cc2)Cc2ccc(C(=O)NN)cc2)cc1.

What is the InChIKey of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide?

The InChIKey is JRMGLNSWJHPNTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H39N3O2/c1-37(2,3)34-22-17-31(18-23-34)26-42-35-7-5-4-6-32(35)19-14-28(11-8-27-9-12-30(25-38)13-10-27)24-29-15-20-33(21-16-29)36(41)40-39/h4-7,9-10,12-23,28H,8,11,24,26,39H2,1-3H3,(H,40,41).

What are the key properties of 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide?

4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide has a molecular weight of 557.74 g/mol, XLogP of 7.54, 11 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-[(4-tert-butylphenyl)methoxy]phenyl]-2-[2-(4-cyanophenyl)ethyl]but-3-enyl]benzohydrazide is sourced from PubChem (CID 67352260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).