1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene

C28H40N2O13 — CID 13072768

IUPAC1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H40N2O13/c31-29(32)25-1-5-27(6-2-25)42-23-21-40-19-17-38-15-13-36-11-9-35-10-12-37-14-16-39-18-20-41-22-24-43-28-7-3-26(4-8-28)30(33)34/h1-8H,9-24H2
InChIKeyYXKMRZDYSVMPAT-UHFFFAOYSA-N
MW612.63 g/mol
LogP3.08
Rot. Bonds28

About 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene

1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene (PubChem CID 13072768) has the molecular formula C28H40N2O13 and a molecular weight of 612.63 g/mol. Its IUPAC name is 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene.

Molecular Properties

Compound Name1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
PubChem CID13072768
Molecular FormulaC28H40N2O13
Molecular Weight612.63 g/mol
Exact Mass612.25
IUPAC Name1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
SMILESO=[N+]([O-])c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C28H40N2O13/c31-29(32)25-1-5-27(6-2-25)42-23-21-40-19-17-38-15-13-36-11-9-35-10-12-37-14-16-39-18-20-41-22-24-43-28-7-3-26(4-8-28)30(33)34/h1-8H,9-24H2
InChIKeyYXKMRZDYSVMPAT-UHFFFAOYSA-N
XLogP3.08
TPSA169.35 Ų
H-Bond Donors
H-Bond Acceptors13
Rotatable Bonds28
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.63
LogP ≤ 53.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

2-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanamine
CID 170563879
2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanol
CID 14691830
1-nitro-4-[2-[2-[2-(2-prop-2-ynoxyethoxy)ethoxy]ethoxy]ethoxy]benzene
CID 171646680
2-[2-[2-[2-[3-(4-nitrophenoxy)propoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 22975886
1-[2-[2-[2-[2-[(2-methylpropan-2-yl)oxymethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-nitrobenzene
CID 21192216
2-(4-nitrophenoxy)ethyl formate
CID 91696305
1-(3-iodopropoxy)-4-nitrobenzene
CID 15675890
3-(4-nitrophenoxy)propanoate
CID 6993075
1-(4-bromobutoxy)-4-nitrobenzene
CID 2063669
1-[2-[2-[2-(2-azidoethoxy)ethoxy]ethoxy]ethoxy]-4-nitrobenzene;2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethanamine
CID 161056035
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
CID 121451855
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
The IUPAC name of 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene (CID 13072768) is 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene.
What is the SMILES notation for 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
The canonical SMILES for 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene is O=[N+]([O-])c1ccc(OCCOCCOCCOCCOCCOCCOCCOCCOc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
The InChIKey is YXKMRZDYSVMPAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O13/c31-29(32)25-1-5-27(6-2-25)42-23-21-40-19-17-38-15-13-36-11-9-35-10-12-37-14-16-39-18-20-41-22-24-43-28-7-3-26(4-8-28)30(33)34/h1-8H,9-24H2.
What are the key properties of 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene?
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene has a molecular weight of 612.63 g/mol, XLogP of 3.08, 28 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene is sourced from PubChem (CID 13072768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).