ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate

C39H50O9 — CID 59496813

About ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate

ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 59496813) has the molecular formula C39H50O9 and a molecular weight of 662.82 g/mol. Its IUPAC name is ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
• PubChem CID: 59496813
• Molecular Formula: C39H50O9
• Molecular Weight: 662.82 g/mol
• Exact Mass: 662.35
• IUPAC Name: ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
• SMILES: CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(OCC)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)OCC
• InChI: InChI=1S/C39H50O9/c1-4-42-32-25-31(30-17-19-36-37(27-30)48-24-23-47-36)26-33(28-32)45-21-10-8-7-9-13-29-14-11-15-35(34(29)18-20-39(41)44-6-3)46-22-12-16-38(40)43-5-2/h11,14-15,17,19,25-28H,4-10,12-13,16,18,20-24H2,1-3H3
• InChIKey: BMSOAINGIXOHIE-UHFFFAOYSA-N
• XLogP: 7.92
• TPSA: 98.75 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 21
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	662.82
LogP ≤ 5	7.92
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?

The IUPAC name of ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate (CID 59496813) is ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate.

What is the SMILES notation for ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?

The canonical SMILES for ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate is CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(OCC)cc(-c3ccc4c(c3)OCCO4)c2)c1CCC(=O)OCC.

What is the InChIKey of ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?

The InChIKey is BMSOAINGIXOHIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H50O9/c1-4-42-32-25-31(30-17-19-36-37(27-30)48-24-23-47-36)26-33(28-32)45-21-10-8-7-9-13-29-14-11-15-35(34(29)18-20-39(41)44-6-3)46-22-12-16-38(40)43-5-2/h11,14-15,17,19,25-28H,4-10,12-13,16,18,20-24H2,1-3H3.

What are the key properties of ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?

ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 662.82 g/mol, XLogP of 7.92, 21 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[6-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-5-ethoxyphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 59496813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).