4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol

C30H33NO5 — CID 67846983

About 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol

4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol (PubChem CID 67846983) has the molecular formula C30H33NO5 and a molecular weight of 487.60 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol.

Molecular Properties

• Compound Name: 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol
• PubChem CID: 67846983
• Molecular Formula: C30H33NO5
• Molecular Weight: 487.60 g/mol
• Exact Mass: 487.24
• IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol
• SMILES: CCC(NC)C(O)COc1ccc(C(=C(c2ccc3c(c2)OCO3)C2CC2)c2ccc(O)cc2)cc1
• InChI: InChI=1S/C30H33NO5/c1-3-25(31-2)26(33)17-34-24-13-8-21(9-14-24)29(20-6-11-23(32)12-7-20)30(19-4-5-19)22-10-15-27-28(16-22)36-18-35-27/h6-16,19,25-26,31-33H,3-5,17-18H2,1-2H3
• InChIKey: XXEBLCRRSDZMPP-UHFFFAOYSA-N
• XLogP: 5.23
• TPSA: 80.18 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.60
LogP ≤ 5	5.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

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-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol (CID 67846983) is 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol.

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

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol is CCC(NC)C(O)COc1ccc(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-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol?

The InChIKey is XXEBLCRRSDZMPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO5/c1-3-25(31-2)26(33)17-34-24-13-8-21(9-14-24)29(20-6-11-23(32)12-7-20)30(19-4-5-19)22-10-15-27-28(16-22)36-18-35-27/h6-16,19,25-26,31-33H,3-5,17-18H2,1-2H3.

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

4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol has a molecular weight of 487.60 g/mol, XLogP of 5.23, 10 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)-2-cyclopropyl-1-[4-[2-hydroxy-3-(methylamino)pentoxy]phenyl]ethenyl]phenol is sourced from PubChem (CID 67846983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).