3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid

C38H44N2O7S — CID 155367372

About 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid (PubChem CID 155367372) has the molecular formula C38H44N2O7S and a molecular weight of 672.84 g/mol. Its IUPAC name is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid.

Molecular Properties

• Compound Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid
• PubChem CID: 155367372
• Molecular Formula: C38H44N2O7S
• Molecular Weight: 672.84 g/mol
• Exact Mass: 672.29
• IUPAC Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid
• SMILES: CC(C)S(=O)(=O)O.CCN(C)Cc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1
• InChI: InChI=1S/C35H36N2O4.C3H8O3S/c1-5-37(4)21-30-16-24(2)33(19-34(30)40-22-27-9-6-8-26(17-27)20-36)41-23-29-10-7-11-31(25(29)3)28-12-13-32-35(18-28)39-15-14-38-32;1-3(2)7(4,5)6/h6-13,16-19H,5,14-15,21-23H2,1-4H3;3H,1-2H3,(H,4,5,6)
• InChIKey: FEODJPPTWHXTPM-UHFFFAOYSA-N
• XLogP: 7.51
• TPSA: 118.32 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 11
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	672.84
LogP ≤ 5	7.51
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid?

The IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid (CID 155367372) is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid.

What is the SMILES notation for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid?

The canonical SMILES for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid is CC(C)S(=O)(=O)O.CCN(C)Cc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1.

What is the InChIKey of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid?

The InChIKey is FEODJPPTWHXTPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H36N2O4.C3H8O3S/c1-5-37(4)21-30-16-24(2)33(19-34(30)40-22-27-9-6-8-26(17-27)20-36)41-23-29-10-7-11-31(25(29)3)28-12-13-32-35(18-28)39-15-14-38-32;1-3(2)7(4,5)6/h6-13,16-19H,5,14-15,21-23H2,1-4H3;3H,1-2H3,(H,4,5,6).

What are the key properties of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid?

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid has a molecular weight of 672.84 g/mol, XLogP of 7.51, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[ethyl(methyl)amino]methyl]-4-methylphenoxy]methyl]benzonitrile;propane-2-sulfonic acid is sourced from PubChem (CID 155367372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).