4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride

C29H36ClNO2 — CID 67944530

About 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride (PubChem CID 67944530) has the molecular formula C29H36ClNO2 and a molecular weight of 466.07 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride.

Molecular Properties

• Compound Name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride
• PubChem CID: 67944530
• Molecular Formula: C29H36ClNO2
• Molecular Weight: 466.07 g/mol
• Exact Mass: 465.24
• IUPAC Name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(C(C)C)cc1.Cl
• InChI: InChI=1S/C29H35NO2.ClH/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(24-11-15-26(31)16-12-24)25-13-17-27(18-14-25)32-20-19-30(4)5;/h7-18,21,31H,6,19-20H2,1-5H3;1H/b29-28-
• InChIKey: AATLIYSORBPIHW-FJBFXRHMSA-N
• XLogP: 7.25
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	466.07
LogP ≤ 5	7.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride?

The IUPAC name of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride (CID 67944530) is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride.

What is the SMILES notation for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride?

The canonical SMILES for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(C(C)C)cc1.Cl.

What is the InChIKey of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride?

The InChIKey is AATLIYSORBPIHW-FJBFXRHMSA-N. The full InChI is InChI=1S/C29H35NO2.ClH/c1-6-28(23-9-7-22(8-10-23)21(2)3)29(24-11-15-26(31)16-12-24)25-13-17-27(18-14-25)32-20-19-30(4)5;/h7-18,21,31H,6,19-20H2,1-5H3;1H/b29-28-;.

What are the key properties of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride?

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride has a molecular weight of 466.07 g/mol, XLogP of 7.25, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-propan-2-ylphenyl)but-1-enyl]phenol;hydrochloride is sourced from PubChem (CID 67944530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).