4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C38H46N2O9 — CID 67338473

About 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 67338473) has the molecular formula C38H46N2O9 and a molecular weight of 674.79 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 67338473
• Molecular Formula: C38H46N2O9
• Molecular Weight: 674.79 g/mol
• Exact Mass: 674.32
• IUPAC Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCCNCC3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
• InChI: InChI=1S/C38H46N2O9/c41-36(42)11-6-21-47-33-10-5-9-27(32(33)13-15-37(43)44)8-3-1-2-4-20-46-31-23-29(28-12-14-34-35(25-28)49-26-48-34)22-30(24-31)38(45)40-18-7-16-39-17-19-40/h5,9-10,12,14,22-25,39H,1-4,6-8,11,13,15-21,26H2,(H,41,42)(H,43,44)
• InChIKey: DVYMBHPVHPUGKF-UHFFFAOYSA-N
• XLogP: 5.96
• TPSA: 143.86 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 18
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	674.79
LogP ≤ 5	5.96
H-Bond Donors ≤ 5	3
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-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 67338473) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

What is the SMILES notation for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCCNCC3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.

What is the InChIKey of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The InChIKey is DVYMBHPVHPUGKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H46N2O9/c41-36(42)11-6-21-47-33-10-5-9-27(32(33)13-15-37(43)44)8-3-1-2-4-20-46-31-23-29(28-12-14-34-35(25-28)49-26-48-34)22-30(24-31)38(45)40-18-7-16-39-17-19-40/h5,9-10,12,14,22-25,39H,1-4,6-8,11,13,15-21,26H2,(H,41,42)(H,43,44).

What are the key properties of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 674.79 g/mol, XLogP of 5.96, 18 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(1,4-diazepane-1-carbonyl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 67338473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).