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

C36H46N2O6 — CID 67846548

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (PubChem CID 67846548) has the molecular formula C36H46N2O6 and a molecular weight of 602.77 g/mol. Its IUPAC name is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

Molecular Properties

• Compound Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• PubChem CID: 67846548
• Molecular Formula: C36H46N2O6
• Molecular Weight: 602.77 g/mol
• Exact Mass: 602.34
• IUPAC Name: [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate
• SMILES: CCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OC(CN(C)C)CN(C)C)cc1)c1ccc2c(c1)OCO2
• InChI: InChI=1S/C36H46N2O6/c1-9-31(27-14-19-32-33(20-27)42-24-41-32)34(25-10-15-28(16-11-25)40-23-43-35(39)36(2,3)4)26-12-17-29(18-13-26)44-30(21-37(5)6)22-38(7)8/h10-20,30H,9,21-24H2,1-8H3
• InChIKey: FGIKEVXYHWXEGF-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 69.70 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	602.77
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

The IUPAC name of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate (CID 67846548) is [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate.

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

The canonical SMILES for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is CCC(=C(c1ccc(OCOC(=O)C(C)(C)C)cc1)c1ccc(OC(CN(C)C)CN(C)C)cc1)c1ccc2c(c1)OCO2.

What is the InChIKey of [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate?

The InChIKey is FGIKEVXYHWXEGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H46N2O6/c1-9-31(27-14-19-32-33(20-27)42-24-41-32)34(25-10-15-28(16-11-25)40-23-43-35(39)36(2,3)4)26-12-17-29(18-13-26)44-30(21-37(5)6)22-38(7)8/h10-20,30H,9,21-24H2,1-8H3.

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

[4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate has a molecular weight of 602.77 g/mol, XLogP of 6.58, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for [4-[2-(1,3-benzodioxol-5-yl)-1-[4-[1,3-bis(dimethylamino)propan-2-yloxy]phenyl]but-1-enyl]phenoxy]methyl 2,2-dimethylpropanoate is sourced from PubChem (CID 67846548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).