1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene

C28H22N4O13 — CID 20979717

IUPAC1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)OC(C)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H22N4O13/c1-27(41-23-11-3-19(4-12-23)29(33)34,42-24-13-5-20(6-14-24)30(35)36)45-28(2,43-25-15-7-21(8-16-25)31(37)38)44-26-17-9-22(10-18-26)32(39)40/h3-18H,1-2H3
InChIKeyNRDFVWCCNCKTBE-UHFFFAOYSA-N
MW622.50 g/mol
LogP6.30
Rot. Bonds14

About 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene

1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene (PubChem CID 20979717) has the molecular formula C28H22N4O13 and a molecular weight of 622.50 g/mol. Its IUPAC name is 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene.

Molecular Properties

Compound Name1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
PubChem CID20979717
Molecular FormulaC28H22N4O13
Molecular Weight622.50 g/mol
Exact Mass622.12
IUPAC Name1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene
SMILESCC(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)OC(C)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H22N4O13/c1-27(41-23-11-3-19(4-12-23)29(33)34,42-24-13-5-20(6-14-24)30(35)36)45-28(2,43-25-15-7-21(8-16-25)31(37)38)44-26-17-9-22(10-18-26)32(39)40/h3-18H,1-2H3
InChIKeyNRDFVWCCNCKTBE-UHFFFAOYSA-N
XLogP6.30
TPSA218.71 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds14
Heavy Atoms45
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500622.50
LogP ≤ 56.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(1,1-diiodoethoxy)-4-nitrobenzene
CID 163767908
1-[1-hydroxy-1-(4-nitrophenoxy)propoxy]-1-(4-nitrophenoxy)propan-1-ol
CID 88789772
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
(2R)-2-methyl-2-(4-nitrophenoxy)butanoic acid
CID 46834518
1-(2-chloro-1,1,2,2-tetrafluoroethoxy)-4-nitrobenzene
CID 12030755
1-[(E)-1-iodo-3,3-dimethylbut-1-en-2-yl]oxy-4-nitrobenzene
CID 10497821
chloromethane;(4-nitrophenyl) formate
CID 143083318
CID 153008841
CID 153008841
dimethylamino-(4-nitrophenoxy)-phenoxymethanethiol
CID 101092891
(4-nitrophenyl) ethaneperoxoate
CID 14923215
3-methyl-3-(4-nitrophenoxy)-1-phenylbutan-2-one
CID 158264769
tert-butyl (4-nitrophenyl) carbonate;ethane
CID 143603292

Frequently Asked Questions

What is the IUPAC name of 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene?
The IUPAC name of 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene (CID 20979717) is 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene.
What is the SMILES notation for 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene?
The canonical SMILES for 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene is CC(Oc1ccc([N+](=O)[O-])cc1)(Oc1ccc([N+](=O)[O-])cc1)OC(C)(Oc1ccc([N+](=O)[O-])cc1)Oc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene?
The InChIKey is NRDFVWCCNCKTBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H22N4O13/c1-27(41-23-11-3-19(4-12-23)29(33)34,42-24-13-5-20(6-14-24)30(35)36)45-28(2,43-25-15-7-21(8-16-25)31(37)38)44-26-17-9-22(10-18-26)32(39)40/h3-18H,1-2H3.
What are the key properties of 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene?
1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene has a molecular weight of 622.50 g/mol, XLogP of 6.30, 14 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-[1,1-bis(4-nitrophenoxy)ethoxy]-1-(4-nitrophenoxy)ethoxy]-4-nitrobenzene is sourced from PubChem (CID 20979717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).