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

C32H35NO7 — CID 67846802

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

[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate (PubChem CID 67846802) has the molecular formula C32H35NO7 and a molecular weight of 545.63 g/mol. Its IUPAC name is [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
• PubChem CID: 67846802
• Molecular Formula: C32H35NO7
• Molecular Weight: 545.63 g/mol
• Exact Mass: 545.24
• IUPAC Name: [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate
• SMILES: CCC(=C(c1ccc(OCC(CN(C)C)OC(C)=O)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C32H35NO7/c1-6-29(25-11-16-30-31(17-25)38-20-37-30)32(24-9-14-27(15-10-24)39-21(2)34)23-7-12-26(13-8-23)36-19-28(18-33(4)5)40-22(3)35/h7-17,28H,6,18-20H2,1-5H3
• InChIKey: DOVWFDIGFGOTRU-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 83.53 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.63
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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

The IUPAC name of [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate (CID 67846802) is [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate.

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

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

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

The InChIKey is DOVWFDIGFGOTRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35NO7/c1-6-29(25-11-16-30-31(17-25)38-20-37-30)32(24-9-14-27(15-10-24)39-21(2)34)23-7-12-26(13-8-23)36-19-28(18-33(4)5)40-22(3)35/h7-17,28H,6,18-20H2,1-5H3.

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

[4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate has a molecular weight of 545.63 g/mol, XLogP of 5.58, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[1-[4-[2-acetyloxy-3-(dimethylamino)propoxy]phenyl]-2-(1,3-benzodioxol-5-yl)but-1-enyl]phenyl] acetate is sourced from PubChem (CID 67846802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).