3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile

C36H36N2O6 — CID 167572400

About 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile (PubChem CID 167572400) has the molecular formula C36H36N2O6 and a molecular weight of 592.69 g/mol. Its IUPAC name is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile.

Molecular Properties

• Compound Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile
• PubChem CID: 167572400
• Molecular Formula: C36H36N2O6
• Molecular Weight: 592.69 g/mol
• Exact Mass: 592.26
• IUPAC Name: 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile
• SMILES: C=C(O)[C@@H](CO)NCc1cc(C)c(OCc2cccc(-c3ccc4c(c3)OCCO4)c2C)cc1OCc1cccc(C#N)c1
• InChI: InChI=1S/C36H36N2O6/c1-23-14-30(19-38-32(20-39)25(3)40)35(43-21-27-7-4-6-26(15-27)18-37)17-34(23)44-22-29-8-5-9-31(24(29)2)28-10-11-33-36(16-28)42-13-12-41-33/h4-11,14-17,32,38-40H,3,12-13,19-22H2,1-2H3/t32-/m1/s1
• InChIKey: WWOSJJBGSXUWKX-JGCGQSQUSA-N
• XLogP: 6.29
• TPSA: 113.20 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.69
LogP ≤ 5	6.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', '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-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The IUPAC name of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile (CID 167572400) is 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile.

What is the SMILES notation for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The canonical SMILES for 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile is C=C(O)[C@@H](CO)NCc1cc(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-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile?

The InChIKey is WWOSJJBGSXUWKX-JGCGQSQUSA-N. The full InChI is InChI=1S/C36H36N2O6/c1-23-14-30(19-38-32(20-39)25(3)40)35(43-21-27-7-4-6-26(15-27)18-37)17-34(23)44-22-29-8-5-9-31(24(29)2)28-10-11-33-36(16-28)42-13-12-41-33/h4-11,14-17,32,38-40H,3,12-13,19-22H2,1-2H3/t32-/m1/s1.

What are the key properties of 3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile?

3-[[5-[[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-methylphenyl]methoxy]-2-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile has a molecular weight of 592.69 g/mol, XLogP of 6.29, 12 rotatable bonds, 3 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-[[[(2R)-1,3-dihydroxybut-3-en-2-yl]amino]methyl]-4-methylphenoxy]methyl]benzonitrile is sourced from PubChem (CID 167572400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).