ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate

C39H48O9 — CID 59496805

IUPACethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)CC)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)OCC
InChIInChI=1S/C39H48O9/c1-4-34(40)31-23-30(29-17-19-36-37(26-29)48-27-47-36)24-32(25-31)45-21-10-8-7-9-13-28-14-11-15-35(33(28)18-20-39(42)44-6-3)46-22-12-16-38(41)43-5-2/h11,14-15,17,19,23-26H,4-10,12-13,16,18,20-22,27H2,1-3H3
InChIKeyBXYSUZWSXZEFRV-UHFFFAOYSA-N
MW660.80 g/mol
LogP8.07
Rot. Bonds21

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

ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 59496805) has the molecular formula C39H48O9 and a molecular weight of 660.80 g/mol. Its IUPAC name is ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
PubChem CID59496805
Molecular FormulaC39H48O9
Molecular Weight660.80 g/mol
Exact Mass660.33
IUPAC Nameethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)CC)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)OCC
InChIInChI=1S/C39H48O9/c1-4-34(40)31-23-30(29-17-19-36-37(26-29)48-27-47-36)24-32(25-31)45-21-10-8-7-9-13-28-14-11-15-35(33(28)18-20-39(42)44-6-3)46-22-12-16-38(41)43-5-2/h11,14-15,17,19,23-26H,4-10,12-13,16,18,20-22,27H2,1-3H3
InChIKeyBXYSUZWSXZEFRV-UHFFFAOYSA-N
XLogP8.07
TPSA106.59 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds21
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500660.80
LogP ≤ 58.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate (CID 59496805) is ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate.
What is the SMILES notation for ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate is CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)CC)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)OCC.
What is the InChIKey of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
The InChIKey is BXYSUZWSXZEFRV-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H48O9/c1-4-34(40)31-23-30(29-17-19-36-37(26-29)48-27-47-36)24-32(25-31)45-21-10-8-7-9-13-28-14-11-15-35(33(28)18-20-39(42)44-6-3)46-22-12-16-38(41)43-5-2/h11,14-15,17,19,23-26H,4-10,12-13,16,18,20-22,27H2,1-3H3.
What are the key properties of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 660.80 g/mol, XLogP of 8.07, 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-(1,3-benzodioxol-5-yl)-5-propanoylphenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 59496805), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).