1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene

C22H28N2O4 — CID 14740493

IUPAC1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
SMILESCCC(CC)(c1ccc([N+](=O)[O-])cc1)C(CC)(CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N2O4/c1-5-21(6-2,17-9-13-19(14-10-17)23(25)26)22(7-3,8-4)18-11-15-20(16-12-18)24(27)28/h9-16H,5-8H2,1-4H3
InChIKeyPZZXDVONJAPYEE-UHFFFAOYSA-N
MW384.48 g/mol
LogP6.32
Rot. Bonds9

About 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene

1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene (PubChem CID 14740493) has the molecular formula C22H28N2O4 and a molecular weight of 384.48 g/mol. Its IUPAC name is 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
PubChem CID14740493
Molecular FormulaC22H28N2O4
Molecular Weight384.48 g/mol
Exact Mass384.20
IUPAC Name1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
SMILESCCC(CC)(c1ccc([N+](=O)[O-])cc1)C(CC)(CC)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N2O4/c1-5-21(6-2,17-9-13-19(14-10-17)23(25)26)22(7-3,8-4)18-11-15-20(16-12-18)24(27)28/h9-16H,5-8H2,1-4H3
InChIKeyPZZXDVONJAPYEE-UHFFFAOYSA-N
XLogP6.32
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500384.48
LogP ≤ 56.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
hydroxy-[3-(4-nitrophenyl)pentan-3-yloxy]-oxophosphanium
CID 67239351
[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
CID 125479618
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
2-methyl-2-(4-nitrophenyl)pent-4-enenitrile
CID 117049299
azane;1-ethyl-4-nitrobenzene
CID 19043225
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065

Frequently Asked Questions

What is the IUPAC name of 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene?
The IUPAC name of 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene (CID 14740493) is 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene.
What is the SMILES notation for 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene?
The canonical SMILES for 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene is CCC(CC)(c1ccc([N+](=O)[O-])cc1)C(CC)(CC)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene?
The InChIKey is PZZXDVONJAPYEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O4/c1-5-21(6-2,17-9-13-19(14-10-17)23(25)26)22(7-3,8-4)18-11-15-20(16-12-18)24(27)28/h9-16H,5-8H2,1-4H3.
What are the key properties of 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene?
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene has a molecular weight of 384.48 g/mol, XLogP of 6.32, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene is sourced from PubChem (CID 14740493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).