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

C29H31NO5 — CID 67847001

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate (PubChem CID 67847001) has the molecular formula C29H31NO5 and a molecular weight of 473.57 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
• PubChem CID: 67847001
• Molecular Formula: C29H31NO5
• Molecular Weight: 473.57 g/mol
• Exact Mass: 473.22
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate
• SMILES: CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OC(C)=O)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C29H31NO5/c1-5-26(23-10-15-27-28(18-23)34-19-33-27)29(22-8-13-25(14-9-22)35-20(2)31)21-6-11-24(12-7-21)32-17-16-30(3)4/h6-15,18H,5,16-17,19H2,1-4H3
• InChIKey: AZIQWVZPEAZZFH-UHFFFAOYSA-N
• XLogP: 5.65
• TPSA: 57.23 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	473.57
LogP ≤ 5	5.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

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-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate (CID 67847001) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate is CCC(=C(c1ccc(OCCN(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-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate?

The InChIKey is AZIQWVZPEAZZFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31NO5/c1-5-26(23-10-15-27-28(18-23)34-19-33-27)29(22-8-13-25(14-9-22)35-20(2)31)21-6-11-24(12-7-21)32-17-16-30(3)4/h6-15,18H,5,16-17,19H2,1-4H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate has a molecular weight of 473.57 g/mol, XLogP of 5.65, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenyl] acetate is sourced from PubChem (CID 67847001), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).