4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione

C30H42N4O6 — CID 69344113

About 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione

4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione (PubChem CID 69344113) has the molecular formula C30H42N4O6 and a molecular weight of 554.69 g/mol. Its IUPAC name is 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione.

Molecular Properties

• Compound Name: 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione
• PubChem CID: 69344113
• Molecular Formula: C30H42N4O6
• Molecular Weight: 554.69 g/mol
• Exact Mass: 554.31
• IUPAC Name: 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione
• SMILES: CC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3cccc(-n4c(=O)[nH][nH]c4=O)c3)ccc2O1
• InChI: InChI=1S/C30H42N4O6/c1-30(2)39-21-24-19-23(13-14-27(24)40-30)26(35)20-31-15-6-3-4-7-16-38-17-8-5-10-22-11-9-12-25(18-22)34-28(36)32-33-29(34)37/h9,11-14,18-19,26,31,35H,3-8,10,15-17,20-21H2,1-2H3,(H,32,36)(H,33,37)/t26-/m1/s1
• InChIKey: YYFXZUFIHGTKRZ-AREMUKBSSA-N
• XLogP: 3.72
• TPSA: 130.60 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 8
• Rotatable Bonds: 16
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	554.69
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione?

The IUPAC name of 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione (CID 69344113) is 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione.

What is the SMILES notation for 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione?

The canonical SMILES for 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione is CC1(C)OCc2cc([C@H](O)CNCCCCCCOCCCCc3cccc(-n4c(=O)[nH][nH]c4=O)c3)ccc2O1.

What is the InChIKey of 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione?

The InChIKey is YYFXZUFIHGTKRZ-AREMUKBSSA-N. The full InChI is InChI=1S/C30H42N4O6/c1-30(2)39-21-24-19-23(13-14-27(24)40-30)26(35)20-31-15-6-3-4-7-16-38-17-8-5-10-22-11-9-12-25(18-22)34-28(36)32-33-29(34)37/h9,11-14,18-19,26,31,35H,3-8,10,15-17,20-21H2,1-2H3,(H,32,36)(H,33,37)/t26-/m1/s1.

What are the key properties of 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione?

4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione has a molecular weight of 554.69 g/mol, XLogP of 3.72, 16 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4-[6-[[(2S)-2-(2,2-dimethyl-4H-1,3-benzodioxin-6-yl)-2-hydroxyethyl]amino]hexoxy]butyl]phenyl]-1,2,4-triazolidine-3,5-dione is sourced from PubChem (CID 69344113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).