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

C38H40O8 — CID 25192327

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

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (PubChem CID 25192327) has the molecular formula C38H40O8 and a molecular weight of 624.73 g/mol. Its IUPAC name is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

Molecular Properties

• Compound Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• PubChem CID: 25192327
• Molecular Formula: C38H40O8
• Molecular Weight: 624.73 g/mol
• Exact Mass: 624.27
• IUPAC Name: 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid
• SMILES: O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O
• InChI: InChI=1S/C38H40O8/c39-37(40)15-9-21-44-34-14-8-13-28(33(34)17-19-38(41)42)12-4-1-2-7-20-43-32-23-30(27-10-5-3-6-11-27)22-31(24-32)29-16-18-35-36(25-29)46-26-45-35/h3,5-6,8,10-11,13-14,16,18,22-25H,1-2,4,7,9,12,15,17,19-21,26H2,(H,39,40)(H,41,42)
• InChIKey: RDVXKYQJMAGJEF-UHFFFAOYSA-N
• XLogP: 8.19
• TPSA: 111.52 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 18
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	624.73
LogP ≤ 5	8.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

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-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid?

The IUPAC name of 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid (CID 25192327) is 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid.

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

The canonical SMILES for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is O=C(O)CCCOc1cccc(CCCCCCOc2cc(-c3ccccc3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)O.

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

The InChIKey is RDVXKYQJMAGJEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O8/c39-37(40)15-9-21-44-34-14-8-13-28(33(34)17-19-38(41)42)12-4-1-2-7-20-43-32-23-30(27-10-5-3-6-11-27)22-31(24-32)29-16-18-35-36(25-29)46-26-45-35/h3,5-6,8,10-11,13-14,16,18,22-25H,1-2,4,7,9,12,15,17,19-21,26H2,(H,39,40)(H,41,42).

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

4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid has a molecular weight of 624.73 g/mol, XLogP of 8.19, 18 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-phenylphenoxy]hexyl]-2-(2-carboxyethyl)phenoxy]butanoic acid is sourced from PubChem (CID 25192327), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).