tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate

C36H52F4N2O14 — CID 162135765

IUPACtert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOCCOc1c(F)cc(N)cc1F.CC(C)(C)OC(=O)COCCOCCOCCOc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C18H25F2NO8.C18H27F2NO6/c1-18(2,3)29-16(22)12-27-7-6-25-4-5-26-8-9-28-17-14(19)10-13(21(23)24)11-15(17)20;1-18(2,3)27-16(22)12-25-7-6-23-4-5-24-8-9-26-17-14(19)10-13(21)11-15(17)20/h10-11H,4-9,12H2,1-3H3;10-11H,4-9,12,21H2,1-3H3
InChIKeyZJGKPWINTRZFCD-UHFFFAOYSA-N
MW812.80 g/mol
LogP4.96
Rot. Bonds25

About tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate

tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate (PubChem CID 162135765) has the molecular formula C36H52F4N2O14 and a molecular weight of 812.80 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate.

Molecular Properties

Compound Nametert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
PubChem CID162135765
Molecular FormulaC36H52F4N2O14
Molecular Weight812.80 g/mol
Exact Mass812.34
IUPAC Nametert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate
SMILESCC(C)(C)OC(=O)COCCOCCOCCOc1c(F)cc(N)cc1F.CC(C)(C)OC(=O)COCCOCCOCCOc1c(F)cc([N+](=O)[O-])cc1F
InChIInChI=1S/C18H25F2NO8.C18H27F2NO6/c1-18(2,3)29-16(22)12-27-7-6-25-4-5-26-8-9-28-17-14(19)10-13(21(23)24)11-15(17)20;1-18(2,3)27-16(22)12-25-7-6-23-4-5-24-8-9-26-17-14(19)10-13(21)11-15(17)20/h10-11H,4-9,12H2,1-3H3;10-11H,4-9,12,21H2,1-3H3
InChIKeyZJGKPWINTRZFCD-UHFFFAOYSA-N
XLogP4.96
TPSA195.60 Ų
H-Bond Donors1
H-Bond Acceptors15
Rotatable Bonds25
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500812.80
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?
The IUPAC name of tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate (CID 162135765) is tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate.
What is the SMILES notation for tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?
The canonical SMILES for tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate is CC(C)(C)OC(=O)COCCOCCOCCOc1c(F)cc(N)cc1F.CC(C)(C)OC(=O)COCCOCCOCCOc1c(F)cc([N+](=O)[O-])cc1F.
What is the InChIKey of tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?
The InChIKey is ZJGKPWINTRZFCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2NO8.C18H27F2NO6/c1-18(2,3)29-16(22)12-27-7-6-25-4-5-26-8-9-28-17-14(19)10-13(21(23)24)11-15(17)20;1-18(2,3)27-16(22)12-25-7-6-23-4-5-24-8-9-26-17-14(19)10-13(21)11-15(17)20/h10-11H,4-9,12H2,1-3H3;10-11H,4-9,12,21H2,1-3H3.
What are the key properties of tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate?
tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate has a molecular weight of 812.80 g/mol, XLogP of 4.96, 25 rotatable bonds, 1 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[2-[2-[2-(4-amino-2,6-difluorophenoxy)ethoxy]ethoxy]ethoxy]acetate;tert-butyl 2-[2-[2-[2-(2,6-difluoro-4-nitrophenoxy)ethoxy]ethoxy]ethoxy]acetate is sourced from PubChem (CID 162135765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).