4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

C35H40O9 — CID 46929080

About 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid

4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 46929080) has the molecular formula C35H40O9 and a molecular weight of 604.70 g/mol. Its IUPAC name is 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 46929080
• Molecular Formula: C35H40O9
• Molecular Weight: 604.70 g/mol
• Exact Mass: 604.27
• IUPAC Name: 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: CC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccc3c(c2)OCCO3)c1
• InChI: InChI=1S/C35H40O9/c1-24(36)27-20-28(26-12-14-32-33(23-26)44-19-18-43-32)22-29(21-27)41-16-5-3-2-4-8-25-9-6-10-31(30(25)13-15-35(39)40)42-17-7-11-34(37)38/h6,9-10,12,14,20-23H,2-5,7-8,11,13,15-19H2,1H3,(H,37,38)(H,39,40)
• InChIKey: YJXBBNJFAPFIRY-UHFFFAOYSA-N
• XLogP: 6.77
• TPSA: 128.59 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 18
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.70
LogP ≤ 5	6.77
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

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-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 46929080) is 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is CC(=O)c1cc(OCCCCCCc2cccc(OCCCC(=O)O)c2CCC(=O)O)cc(-c2ccc3c(c2)OCCO3)c1.

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

The InChIKey is YJXBBNJFAPFIRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40O9/c1-24(36)27-20-28(26-12-14-32-33(23-26)44-19-18-43-32)22-29(21-27)41-16-5-3-2-4-8-25-9-6-10-31(30(25)13-15-35(39)40)42-17-7-11-34(37)38/h6,9-10,12,14,20-23H,2-5,7-8,11,13,15-19H2,1H3,(H,37,38)(H,39,40).

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

4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 604.70 g/mol, XLogP of 6.77, 18 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-acetyl-5-(2,3-dihydro-1,4-benzodioxin-6-yl)phenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 46929080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).