tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane

C34H50FNO4 — CID 177320325

IUPACtert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane
SMILESCC.CC(C)(C)OC(=O)CCCCCCCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C32H44FNO4.C2H6/c1-32(2,3)38-31(35)10-8-6-4-5-7-9-20-36-21-19-34-24-26-11-15-27-23-29(37-30(27)22-26)18-14-25-12-16-28(33)17-13-25;1-2/h11-13,15-17,22-23,34H,4-10,14,18-21,24H2,1-3H3;1-2H3
InChIKeyCXSMOOIDFXEYCS-UHFFFAOYSA-N
MW555.78 g/mol
LogP8.56
Rot. Bonds17

About tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane

tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane (PubChem CID 177320325) has the molecular formula C34H50FNO4 and a molecular weight of 555.78 g/mol. Its IUPAC name is tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane.

Molecular Properties

Compound Nametert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane
PubChem CID177320325
Molecular FormulaC34H50FNO4
Molecular Weight555.78 g/mol
Exact Mass555.37
IUPAC Nametert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane
SMILESCC.CC(C)(C)OC(=O)CCCCCCCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1
InChIInChI=1S/C32H44FNO4.C2H6/c1-32(2,3)38-31(35)10-8-6-4-5-7-9-20-36-21-19-34-24-26-11-15-27-23-29(37-30(27)22-26)18-14-25-12-16-28(33)17-13-25;1-2/h11-13,15-17,22-23,34H,4-10,14,18-21,24H2,1-3H3;1-2H3
InChIKeyCXSMOOIDFXEYCS-UHFFFAOYSA-N
XLogP8.56
TPSA60.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds17
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.78
LogP ≤ 58.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane?
The IUPAC name of tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane (CID 177320325) is tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane.
What is the SMILES notation for tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane?
The canonical SMILES for tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane is CC.CC(C)(C)OC(=O)CCCCCCCCOCCNCc1ccc2cc(CCc3ccc(F)cc3)oc2c1.
What is the InChIKey of tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane?
The InChIKey is CXSMOOIDFXEYCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H44FNO4.C2H6/c1-32(2,3)38-31(35)10-8-6-4-5-7-9-20-36-21-19-34-24-26-11-15-27-23-29(37-30(27)22-26)18-14-25-12-16-28(33)17-13-25;1-2/h11-13,15-17,22-23,34H,4-10,14,18-21,24H2,1-3H3;1-2H3.
What are the key properties of tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane?
tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane has a molecular weight of 555.78 g/mol, XLogP of 8.56, 17 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 9-[2-[[2-[2-(4-fluorophenyl)ethyl]-1-benzofuran-6-yl]methylamino]ethoxy]nonanoate;ethane is sourced from PubChem (CID 177320325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).