4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol

C28H31NO4 — CID 67847028

About 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol

4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol (PubChem CID 67847028) has the molecular formula C28H31NO4 and a molecular weight of 445.56 g/mol. Its IUPAC name is 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol.

Molecular Properties

• Compound Name: 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
• PubChem CID: 67847028
• Molecular Formula: C28H31NO4
• Molecular Weight: 445.56 g/mol
• Exact Mass: 445.23
• IUPAC Name: 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol
• SMILES: CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC(C)C)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C28H31NO4/c1-4-25(22-9-14-26-27(17-22)33-18-32-26)28(20-5-10-23(30)11-6-20)21-7-12-24(13-8-21)31-16-15-29-19(2)3/h5-14,17,19,29-30H,4,15-16,18H2,1-3H3
• InChIKey: APLXFMOPYPBPNQ-UHFFFAOYSA-N
• XLogP: 5.87
• TPSA: 59.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	445.56
LogP ≤ 5	5.87
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol?

The IUPAC name of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol (CID 67847028) is 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol.

What is the SMILES notation for 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol?

The canonical SMILES for 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol is CCC(=C(c1ccc(O)cc1)c1ccc(OCCNC(C)C)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol?

The InChIKey is APLXFMOPYPBPNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31NO4/c1-4-25(22-9-14-26-27(17-22)33-18-32-26)28(20-5-10-23(30)11-6-20)21-7-12-24(13-8-21)31-16-15-29-19(2)3/h5-14,17,19,29-30H,4,15-16,18H2,1-3H3.

What are the key properties of 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol?

4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol has a molecular weight of 445.56 g/mol, XLogP of 5.87, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(propan-2-ylamino)ethoxy]phenyl]but-1-enyl]phenol is sourced from PubChem (CID 67847028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).