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

C41H49F2NO9 — CID 67339105

IUPACethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCC(F)(F)C3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)OCC
InChIInChI=1S/C41H49F2NO9/c1-3-48-38(45)14-10-22-51-35-13-9-12-29(34(35)16-18-39(46)49-4-2)11-7-5-6-8-21-50-33-24-31(30-15-17-36-37(26-30)53-28-52-36)23-32(25-33)40(47)44-20-19-41(42,43)27-44/h9,12-13,15,17,23-26H,3-8,10-11,14,16,18-22,27-28H2,1-2H3
InChIKeyOXCZESVXSSDNFX-UHFFFAOYSA-N
MW737.84 g/mol
LogP7.96
Rot. Bonds20

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

ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate (PubChem CID 67339105) has the molecular formula C41H49F2NO9 and a molecular weight of 737.84 g/mol. Its IUPAC name is ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate.

Molecular Properties

Compound Nameethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
PubChem CID67339105
Molecular FormulaC41H49F2NO9
Molecular Weight737.84 g/mol
Exact Mass737.34
IUPAC Nameethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate
SMILESCCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCC(F)(F)C3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)OCC
InChIInChI=1S/C41H49F2NO9/c1-3-48-38(45)14-10-22-51-35-13-9-12-29(34(35)16-18-39(46)49-4-2)11-7-5-6-8-21-50-33-24-31(30-15-17-36-37(26-30)53-28-52-36)23-32(25-33)40(47)44-20-19-41(42,43)27-44/h9,12-13,15,17,23-26H,3-8,10-11,14,16,18-22,27-28H2,1-2H3
InChIKeyOXCZESVXSSDNFX-UHFFFAOYSA-N
XLogP7.96
TPSA109.83 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds20
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.84
LogP ≤ 57.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
The IUPAC name of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate (CID 67339105) is ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]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-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
The canonical SMILES for ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate is CCOC(=O)CCCOc1cccc(CCCCCCOc2cc(C(=O)N3CCC(F)(F)C3)cc(-c3ccc4c(c3)OCO4)c2)c1CCC(=O)OCC.
What is the InChIKey of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
The InChIKey is OXCZESVXSSDNFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H49F2NO9/c1-3-48-38(45)14-10-22-51-35-13-9-12-29(34(35)16-18-39(46)49-4-2)11-7-5-6-8-21-50-33-24-31(30-15-17-36-37(26-30)53-28-52-36)23-32(25-33)40(47)44-20-19-41(42,43)27-44/h9,12-13,15,17,23-26H,3-8,10-11,14,16,18-22,27-28H2,1-2H3.
What are the key properties of ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate?
ethyl 4-[3-[6-[3-(1,3-benzodioxol-5-yl)-5-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate has a molecular weight of 737.84 g/mol, XLogP of 7.96, 20 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-(3,3-difluoropyrrolidine-1-carbonyl)phenoxy]hexyl]-2-(3-ethoxy-3-oxopropyl)phenoxy]butanoate is sourced from PubChem (CID 67339105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).