1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene

C22H28N2O5 — CID 57114959

IUPAC1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
SMILESCCC(C)(COCC(C)(CC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N2O5/c1-5-21(3,17-7-11-19(12-8-17)23(25)26)15-29-16-22(4,6-2)18-9-13-20(14-10-18)24(27)28/h7-14H,5-6,15-16H2,1-4H3
InChIKeyGFYBBBPRBKPPPM-UHFFFAOYSA-N
MW400.48 g/mol
LogP5.56
Rot. Bonds10

About 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene

1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene (PubChem CID 57114959) has the molecular formula C22H28N2O5 and a molecular weight of 400.48 g/mol. Its IUPAC name is 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene.

Molecular Properties

Compound Name1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
PubChem CID57114959
Molecular FormulaC22H28N2O5
Molecular Weight400.48 g/mol
Exact Mass400.20
IUPAC Name1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
SMILESCCC(C)(COCC(C)(CC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C22H28N2O5/c1-5-21(3,17-7-11-19(12-8-17)23(25)26)15-29-16-22(4,6-2)18-9-13-20(14-10-18)24(27)28/h7-14H,5-6,15-16H2,1-4H3
InChIKeyGFYBBBPRBKPPPM-UHFFFAOYSA-N
XLogP5.56
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500400.48
LogP ≤ 55.56
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-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
CID 121011525
2-ethyl-2-(4-nitrophenyl)butanenitrile
CID 67546505
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1-nitro-4-(triethoxymethyl)benzene
CID 12720176
2-methyl-2-(4-nitrophenyl)butanoyl chloride
CID 117047860
[2-(carbamoyloxymethyl)-2-(4-nitrophenyl)butyl] carbamate
CID 125479618
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
hydroxy-[3-(4-nitrophenyl)pentan-3-yloxy]-oxophosphanium
CID 67239351
tert-butyl-dimethyl-[2-methyl-2-(4-nitrophenyl)propoxy]silane
CID 58994475

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene?
The IUPAC name of 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene (CID 57114959) is 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene.
What is the SMILES notation for 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene?
The canonical SMILES for 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene is CCC(C)(COCC(C)(CC)c1ccc([N+](=O)[O-])cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene?
The InChIKey is GFYBBBPRBKPPPM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O5/c1-5-21(3,17-7-11-19(12-8-17)23(25)26)15-29-16-22(4,6-2)18-9-13-20(14-10-18)24(27)28/h7-14H,5-6,15-16H2,1-4H3.
What are the key properties of 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene?
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene has a molecular weight of 400.48 g/mol, XLogP of 5.56, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene is sourced from PubChem (CID 57114959), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).