1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene

C28H40N2O5 — CID 87947922

IUPAC1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene
SMILESCCCCC(CC)C(OC(c1ccc([N+](=O)[O-])cc1)C(CC)CCCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H40N2O5/c1-5-9-11-21(7-3)27(23-13-17-25(18-14-23)29(31)32)35-28(22(8-4)12-10-6-2)24-15-19-26(20-16-24)30(33)34/h13-22,27-28H,5-12H2,1-4H3
InChIKeyNRYUXUPJZXKCEC-UHFFFAOYSA-N
MW484.64 g/mol
LogP8.73
Rot. Bonds16

About 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene

1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene (PubChem CID 87947922) has the molecular formula C28H40N2O5 and a molecular weight of 484.64 g/mol. Its IUPAC name is 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene
PubChem CID87947922
Molecular FormulaC28H40N2O5
Molecular Weight484.64 g/mol
Exact Mass484.29
IUPAC Name1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene
SMILESCCCCC(CC)C(OC(c1ccc([N+](=O)[O-])cc1)C(CC)CCCC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C28H40N2O5/c1-5-9-11-21(7-3)27(23-13-17-25(18-14-23)29(31)32)35-28(22(8-4)12-10-6-2)24-15-19-26(20-16-24)30(33)34/h13-22,27-28H,5-12H2,1-4H3
InChIKeyNRYUXUPJZXKCEC-UHFFFAOYSA-N
XLogP8.73
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds16
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.64
LogP ≤ 58.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-hexan-2-yl-4-nitrobenzene
CID 57119541
1-(2-chloro-3-ethylheptyl)-4-nitrobenzene
CID 63518841
ethyl 2-(4-nitrophenyl)hexanoate
CID 67154048
1-(4-nitrophenyl)hexan-1-amine
CID 139623106
diethyl 2-[1-(4-nitrophenyl)pentyl]propanedioate
CID 11792240
(4-nitrophenyl) 2-(4-nitrophenyl)hexanoate
CID 151237012
3-[2,3-dihydroxy-1-(4-nitrophenyl)propoxy]-3-(4-nitrophenyl)propane-1,2-diol
CID 151398704
1-(1-chloropentoxy)-4-nitrobenzene
CID 175239946
1-(4-chlorophenyl)-1-(4-nitrophenyl)hexan-2-ol
CID 143919567
(4-nitrophenyl) 2-ethylhexanoate
CID 86186278
2-(4-nitrophenyl)heptanoic acid
CID 18177956
1-[(1S)-1-diethoxyphosphorylethyl]-4-nitrobenzene
CID 87339294

Frequently Asked Questions

What is the IUPAC name of 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene?
The IUPAC name of 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene (CID 87947922) is 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene?
The canonical SMILES for 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene is CCCCC(CC)C(OC(c1ccc([N+](=O)[O-])cc1)C(CC)CCCC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene?
The InChIKey is NRYUXUPJZXKCEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O5/c1-5-9-11-21(7-3)27(23-13-17-25(18-14-23)29(31)32)35-28(22(8-4)12-10-6-2)24-15-19-26(20-16-24)30(33)34/h13-22,27-28H,5-12H2,1-4H3.
What are the key properties of 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene?
1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene has a molecular weight of 484.64 g/mol, XLogP of 8.73, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-ethyl-1-[2-ethyl-1-(4-nitrophenyl)hexoxy]hexyl]-4-nitrobenzene is sourced from PubChem (CID 87947922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).