4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

C28H32ClNO2 — CID 177495982

About 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol

4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (PubChem CID 177495982) has the molecular formula C28H32ClNO2 and a molecular weight of 450.02 g/mol. Its IUPAC name is 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• PubChem CID: 177495982
• Molecular Formula: C28H32ClNO2
• Molecular Weight: 450.02 g/mol
• Exact Mass: 449.21
• IUPAC Name: 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol
• SMILES: CCN(CC)CCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C28H32ClNO2/c1-3-30(4-2)20-21-32-26-16-12-24(13-17-26)28(23-10-14-25(31)15-11-23)27(18-19-29)22-8-6-5-7-9-22/h5-17,31H,3-4,18-21H2,1-2H3/b28-27+
• InChIKey: KUISKQDDPRTBQT-BYYHNAKLSA-N
• XLogP: 6.70
• TPSA: 32.70 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 3
• Rotatable Bonds: 11
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.02
LogP ≤ 5	6.70
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The IUPAC name of 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol (CID 177495982) is 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol.

What is the SMILES notation for 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The canonical SMILES for 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is CCN(CC)CCOc1ccc(/C(=C(\CCCl)c2ccccc2)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

The InChIKey is KUISKQDDPRTBQT-BYYHNAKLSA-N. The full InChI is InChI=1S/C28H32ClNO2/c1-3-30(4-2)20-21-32-26-16-12-24(13-17-26)28(23-10-14-25(31)15-11-23)27(18-19-29)22-8-6-5-7-9-22/h5-17,31H,3-4,18-21H2,1-2H3/b28-27+.

What are the key properties of 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol?

4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol has a molecular weight of 450.02 g/mol, XLogP of 6.70, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(E)-4-chloro-1-[4-[2-(diethylamino)ethoxy]phenyl]-2-phenylbut-1-enyl]phenol is sourced from PubChem (CID 177495982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).