1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene

C26H20N2O6 — CID 139816663

IUPAC1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O6/c29-27(30)21-7-15-25(16-8-21)33-23-11-3-19(4-12-23)1-2-20-5-13-24(14-6-20)34-26-17-9-22(10-18-26)28(31)32/h3-18H,1-2H2
InChIKeyWBLIAOVOSAWICD-UHFFFAOYSA-N
MW456.45 g/mol
LogP6.87
Rot. Bonds9

About 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene

1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene (PubChem CID 139816663) has the molecular formula C26H20N2O6 and a molecular weight of 456.45 g/mol. Its IUPAC name is 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene.

Molecular Properties

Compound Name1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
PubChem CID139816663
Molecular FormulaC26H20N2O6
Molecular Weight456.45 g/mol
Exact Mass456.13
IUPAC Name1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
SMILESO=[N+]([O-])c1ccc(Oc2ccc(CCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1
InChIInChI=1S/C26H20N2O6/c29-27(30)21-7-15-25(16-8-21)33-23-11-3-19(4-12-23)1-2-20-5-13-24(14-6-20)34-26-17-9-22(10-18-26)28(31)32/h3-18H,1-2H2
InChIKeyWBLIAOVOSAWICD-UHFFFAOYSA-N
XLogP6.87
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.45
LogP ≤ 56.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[4-(4-nitrophenoxy)phenyl]propanoic acid
CID 91871996
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
2-[4-[2-(4-nitrophenoxy)ethoxy]phenyl]ethanamine
CID 142384195
[4-[4-(4-nitrobenzoyl)phenoxy]phenyl]-(4-nitrophenyl)methanone
CID 14344371
ethyl 3-[4-(4-nitrophenoxy)phenyl]propanoate;1-fluoro-4-nitrobenzene
CID 159201025
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
ethane;1-nitro-4-propylbenzene
CID 123575523
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
1-methyl-4-[3-(4-nitrophenyl)propoxy]benzene
CID 154265214
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
methyl (2S)-2-amino-3-[4-(4-nitrophenoxy)phenyl]propanoate
CID 70304530

Frequently Asked Questions

What is the IUPAC name of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene?
The IUPAC name of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene (CID 139816663) is 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene.
What is the SMILES notation for 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene?
The canonical SMILES for 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene is O=[N+]([O-])c1ccc(Oc2ccc(CCc3ccc(Oc4ccc([N+](=O)[O-])cc4)cc3)cc2)cc1.
What is the InChIKey of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene?
The InChIKey is WBLIAOVOSAWICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20N2O6/c29-27(30)21-7-15-25(16-8-21)33-23-11-3-19(4-12-23)1-2-20-5-13-24(14-6-20)34-26-17-9-22(10-18-26)28(31)32/h3-18H,1-2H2.
What are the key properties of 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene?
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene has a molecular weight of 456.45 g/mol, XLogP of 6.87, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene is sourced from PubChem (CID 139816663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).