1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol

C29H35NO2 — CID 67854533

About 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol

1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol (PubChem CID 67854533) has the molecular formula C29H35NO2 and a molecular weight of 429.60 g/mol. Its IUPAC name is 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol.

Molecular Properties

• Compound Name: 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
• PubChem CID: 67854533
• Molecular Formula: C29H35NO2
• Molecular Weight: 429.60 g/mol
• Exact Mass: 429.27
• IUPAC Name: 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol
• SMILES: CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(C)(C)O)cc1)c1ccccc1
• InChI: InChI=1S/C29H35NO2/c1-5-27(23-12-8-6-9-13-23)28(24-14-10-7-11-15-24)25-16-18-26(19-17-25)32-21-20-30(4)22-29(2,3)31/h6-19,31H,5,20-22H2,1-4H3/b28-27-
• InChIKey: KJPPFEUOFYVLCS-DQSJHHFOSA-N
• XLogP: 6.14
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	429.60
LogP ≤ 5	6.14
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 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol?

The IUPAC name of 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol (CID 67854533) is 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol.

What is the SMILES notation for 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol?

The canonical SMILES for 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol is CC/C(=C(\c1ccccc1)c1ccc(OCCN(C)CC(C)(C)O)cc1)c1ccccc1.

What is the InChIKey of 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol?

The InChIKey is KJPPFEUOFYVLCS-DQSJHHFOSA-N. The full InChI is InChI=1S/C29H35NO2/c1-5-27(23-12-8-6-9-13-23)28(24-14-10-7-11-15-24)25-16-18-26(19-17-25)32-21-20-30(4)22-29(2,3)31/h6-19,31H,5,20-22H2,1-4H3/b28-27-.

What are the key properties of 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol?

1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol has a molecular weight of 429.60 g/mol, XLogP of 6.14, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[4-[(Z)-1,2-diphenylbut-1-enyl]phenoxy]ethyl-methylamino]-2-methylpropan-2-ol is sourced from PubChem (CID 67854533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).