[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate

C30H33NO6 — CID 67846876

About [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate (PubChem CID 67846876) has the molecular formula C30H33NO6 and a molecular weight of 503.60 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
• PubChem CID: 67846876
• Molecular Formula: C30H33NO6
• Molecular Weight: 503.60 g/mol
• Exact Mass: 503.23
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate
• SMILES: CCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C30H33NO6/c1-5-27(23-10-15-28-29(16-23)36-19-35-28)30(22-8-13-26(14-9-22)37-20(2)32)21-6-11-25(12-7-21)34-18-24(33)17-31(3)4/h6-16,24,33H,5,17-19H2,1-4H3
• InChIKey: ZJVJXGCBHBAVLD-UHFFFAOYSA-N
• XLogP: 5.01
• TPSA: 77.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	503.60
LogP ≤ 5	5.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phenol_ester', '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-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate (CID 67846876) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate.

What is the SMILES notation for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate is CCC(=C(c1ccc(OCC(O)CN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?

The InChIKey is ZJVJXGCBHBAVLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H33NO6/c1-5-27(23-10-15-28-29(16-23)36-19-35-28)30(22-8-13-26(14-9-22)37-20(2)32)21-6-11-25(12-7-21)34-18-24(33)17-31(3)4/h6-16,24,33H,5,17-19H2,1-4H3.

What are the key properties of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate?

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate has a molecular weight of 503.60 g/mol, XLogP of 5.01, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[3-(dimethylamino)-2-hydroxypropoxy]phenyl]but-1-enyl]phenyl] acetate is sourced from PubChem (CID 67846876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).