4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol

C33H35NO3 — CID 70684715

About 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol (PubChem CID 70684715) has the molecular formula C33H35NO3 and a molecular weight of 493.65 g/mol. Its IUPAC name is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
• PubChem CID: 70684715
• Molecular Formula: C33H35NO3
• Molecular Weight: 493.65 g/mol
• Exact Mass: 493.26
• IUPAC Name: 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol
• SMILES: CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1
• InChI: InChI=1S/C33H35NO3/c1-4-32(26-12-18-31(19-13-26)37-24-25-8-6-5-7-9-25)33(27-10-16-29(35)17-11-27)28-14-20-30(21-15-28)36-23-22-34(2)3/h5-21,35H,4,22-24H2,1-3H3/b33-32-
• InChIKey: UDSUYMJDKXZLDX-KARKAFJISA-N
• XLogP: 7.28
• TPSA: 41.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	493.65
LogP ≤ 5	7.28
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

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-phenylmethoxyphenyl)but-1-enyl]phenol?

The IUPAC name of 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol (CID 70684715) is 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol.

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

The canonical SMILES for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol is CC/C(=C(\c1ccc(O)cc1)c1ccc(OCCN(C)C)cc1)c1ccc(OCc2ccccc2)cc1.

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

The InChIKey is UDSUYMJDKXZLDX-KARKAFJISA-N. The full InChI is InChI=1S/C33H35NO3/c1-4-32(26-12-18-31(19-13-26)37-24-25-8-6-5-7-9-25)33(27-10-16-29(35)17-11-27)28-14-20-30(21-15-28)36-23-22-34(2)3/h5-21,35H,4,22-24H2,1-3H3/b33-32-.

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

4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol has a molecular weight of 493.65 g/mol, XLogP of 7.28, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(Z)-1-[4-[2-(dimethylamino)ethoxy]phenyl]-2-(4-phenylmethoxyphenyl)but-1-enyl]phenol is sourced from PubChem (CID 70684715), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).