1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol

C29H33NO4 — CID 67846629

About 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol

1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol (PubChem CID 67846629) has the molecular formula C29H33NO4 and a molecular weight of 459.59 g/mol. Its IUPAC name is 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol.

Molecular Properties

• Compound Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
• PubChem CID: 67846629
• Molecular Formula: C29H33NO4
• Molecular Weight: 459.59 g/mol
• Exact Mass: 459.24
• IUPAC Name: 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol
• SMILES: CCC(=C(c1ccccc1)c1ccc(OCC(O)CN(C)CC)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H33NO4/c1-4-26(23-13-16-27-28(17-23)34-20-33-27)29(21-9-7-6-8-10-21)22-11-14-25(15-12-22)32-19-24(31)18-30(3)5-2/h6-17,24,31H,4-5,18-20H2,1-3H3
• InChIKey: XTPFPDUPFFVHFQ-UHFFFAOYSA-N
• XLogP: 5.48
• TPSA: 51.16 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.59
LogP ≤ 5	5.48
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 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol?

The IUPAC name of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol (CID 67846629) is 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol.

What is the SMILES notation for 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol?

The canonical SMILES for 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol is CCC(=C(c1ccccc1)c1ccc(OCC(O)CN(C)CC)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol?

The InChIKey is XTPFPDUPFFVHFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H33NO4/c1-4-26(23-13-16-27-28(17-23)34-20-33-27)29(21-9-7-6-8-10-21)22-11-14-25(15-12-22)32-19-24(31)18-30(3)5-2/h6-17,24,31H,4-5,18-20H2,1-3H3.

What are the key properties of 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol?

1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol has a molecular weight of 459.59 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[2-(1,3-benzodioxol-5-yl)-1-phenylbut-1-enyl]phenoxy]-3-[ethyl(methyl)amino]propan-2-ol is sourced from PubChem (CID 67846629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).