tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate

C28H36FNO5 — CID 177267129

IUPACtert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C28H36FNO5/c1-28(2,3)35-27(31)20-33-15-4-14-32-16-13-30-19-22-5-9-23-18-25(34-26(23)17-22)12-8-21-6-10-24(29)11-7-21/h5-7,9-11,17-18,30H,4,8,12-16,19-20H2,1-3H3
InChIKeyCUENPVJEHMXSQR-UHFFFAOYSA-N
MW485.60 g/mol
LogP5.21
Rot. Bonds14

About tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate

tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate (PubChem CID 177267129) has the molecular formula C28H36FNO5 and a molecular weight of 485.60 g/mol. Its IUPAC name is tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate
PubChem CID177267129
Molecular FormulaC28H36FNO5
Molecular Weight485.60 g/mol
Exact Mass485.26
IUPAC Nametert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate
SMILESCC(C)(C)OC(=O)COCCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C28H36FNO5/c1-28(2,3)35-27(31)20-33-15-4-14-32-16-13-30-19-22-5-9-23-18-25(34-26(23)17-22)12-8-21-6-10-24(29)11-7-21/h5-7,9-11,17-18,30H,4,8,12-16,19-20H2,1-3H3
InChIKeyCUENPVJEHMXSQR-UHFFFAOYSA-N
XLogP5.21
TPSA69.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.60
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate with MolForge

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Related Compounds

tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane
CID 177320325
N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]-2-[2-[2-[2-(3-phenoxypropoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 177267018
ethane;4-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]benzaldehyde;2-methoxy-2-methylpropane
CID 177320458
2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethanol
CID 177267044
ethyl 2-(methylamino)acetate;2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]acetaldehyde
CID 177320453
N-[[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxymethyl]cyclobutyl]methyl]formamide;2-methoxy-2-methylpropane
CID 177320532
tert-butyl N-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-N-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methyl]carbamate
CID 177267151
methyl 4-[6-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]hexyl]benzoate
CID 158943277
tert-butyl 2-[2-[2-[3-[2-[2-(methylamino)ethoxy]ethoxy]propoxy]ethoxy]ethoxy]acetate
CID 126602178
N-[6-[2-(4-chlorophenyl)-1H-indol-3-yl]-3-[2-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]ethoxy]hexyl]formamide
CID 177320278
tert-butyl 3-[4-[(2-methoxyethylamino)methyl]phenyl]propanoate
CID 164606767
N-[2-(4-fluorophenyl)ethyl]-2-(2-hydroxyethyl)-1-benzofuran-6-carboxamide
CID 177320378

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate?
The IUPAC name of tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate (CID 177267129) is tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate.
What is the SMILES notation for tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate?
The canonical SMILES for tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate is CC(C)(C)OC(=O)COCCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1.
What is the InChIKey of tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate?
The InChIKey is CUENPVJEHMXSQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H36FNO5/c1-28(2,3)35-27(31)20-33-15-4-14-32-16-13-30-19-22-5-9-23-18-25(34-26(23)17-22)12-8-21-6-10-24(29)11-7-21/h5-7,9-11,17-18,30H,4,8,12-16,19-20H2,1-3H3.
What are the key properties of tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate?
tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate has a molecular weight of 485.60 g/mol, XLogP of 5.21, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[3-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]propoxy]acetate is sourced from PubChem (CID 177267129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).