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

C33H39NO6 — CID 67846776

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 67846776) has the molecular formula C33H39NO6 and a molecular weight of 545.68 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 67846776
• Molecular Formula: C33H39NO6
• Molecular Weight: 545.68 g/mol
• Exact Mass: 545.28
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C33H39NO6/c1-7-28(25-12-17-29-30(20-25)39-22-38-29)31(23-8-13-26(14-9-23)36-19-18-34(5)6)24-10-15-27(16-11-24)37-21-40-32(35)33(2,3)4/h8-17,20H,7,18-19,21-22H2,1-6H3
• InChIKey: PJVPFIPSYFQLHI-UHFFFAOYSA-N
• XLogP: 6.65
• TPSA: 66.46 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.68
LogP ≤ 5	6.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', '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]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 67846776) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is CCC(=C(c1ccc(OCCN(C)C)cc1)c1ccc(OCOC(=O)C(C)(C)C)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]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is PJVPFIPSYFQLHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H39NO6/c1-7-28(25-12-17-29-30(20-25)39-22-38-29)31(23-8-13-26(14-9-23)36-19-18-34(5)6)24-10-15-27(16-11-24)37-21-40-32(35)33(2,3)4/h8-17,20H,7,18-19,21-22H2,1-6H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 545.68 g/mol, XLogP of 6.65, 11 rotatable bonds, 0 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-[2-(dimethylamino)ethoxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67846776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).