4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol

C30H33NO4 — CID 67846779

About 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol

4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol (PubChem CID 67846779) has the molecular formula C30H33NO4 and a molecular weight of 471.60 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol.

Molecular Properties

• Compound Name: 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol
• PubChem CID: 67846779
• Molecular Formula: C30H33NO4
• Molecular Weight: 471.60 g/mol
• Exact Mass: 471.24
• IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol
• SMILES: CCN(CC)CCOc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C30H33NO4/c1-3-31(4-2)17-18-33-26-14-9-23(10-15-26)29(22-7-12-25(32)13-8-22)30(21-5-6-21)24-11-16-27-28(19-24)35-20-34-27/h7-16,19,21,32H,3-6,17-18,20H2,1-2H3
• InChIKey: YWKGGNIZPPKKGZ-UHFFFAOYSA-N
• XLogP: 6.21
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.60
LogP ≤ 5	6.21
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol (CID 67846779) is 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol.

What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol?

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol is CCN(CC)CCOc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1.

What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol?

The InChIKey is YWKGGNIZPPKKGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO4/c1-3-31(4-2)17-18-33-26-14-9-23(10-15-26)29(22-7-12-25(32)13-8-22)30(21-5-6-21)24-11-16-27-28(19-24)35-20-34-27/h7-16,19,21,32H,3-6,17-18,20H2,1-2H3.

What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol?

4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol has a molecular weight of 471.60 g/mol, XLogP of 6.21, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-(diethylamino)ethoxy]phenyl]ethenyl]phenol is sourced from PubChem (CID 67846779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).