1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene

C20H20N2O5 — CID 139663582

IUPAC1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene
SMILESO=[N+]([O-])c1ccc(CCC=COC=CCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O5/c23-21(24)19-11-7-17(8-12-19)5-1-3-15-27-16-4-2-6-18-9-13-20(14-10-18)22(25)26/h3-4,7-16H,1-2,5-6H2
InChIKeyBMESCMQZIFZVKK-UHFFFAOYSA-N
MW368.39 g/mol
LogP5.11
Rot. Bonds10

About 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene

1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene (PubChem CID 139663582) has the molecular formula C20H20N2O5 and a molecular weight of 368.39 g/mol. Its IUPAC name is 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene.

Molecular Properties

Compound Name1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene
PubChem CID139663582
Molecular FormulaC20H20N2O5
Molecular Weight368.39 g/mol
Exact Mass368.14
IUPAC Name1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene
SMILESO=[N+]([O-])c1ccc(CCC=COC=CCCc2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C20H20N2O5/c23-21(24)19-11-7-17(8-12-19)5-1-3-15-27-16-4-2-6-18-9-13-20(14-10-18)22(25)26/h3-4,7-16H,1-2,5-6H2
InChIKeyBMESCMQZIFZVKK-UHFFFAOYSA-N
XLogP5.11
TPSA95.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500368.39
LogP ≤ 55.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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

1-but-3-enyl-4-nitrobenzene
CID 18993436
1-(4-nitrophenoxy)-4-[2-[4-(4-nitrophenoxy)phenyl]ethyl]benzene
CID 139816663
hydron;2-(4-nitrophenyl)ethanol
CID 131851380
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
ethane;1-nitro-4-propylbenzene
CID 123575523
2-(4-nitrophenyl)ethylazanium nitrate
CID 140513510
4-(4-nitrophenyl)butylazanium bromide
CID 163585899
3-(4-nitrophenyl)propanoate
CID 6923582
3-(4-nitrophenyl)propyl hydrogen carbonate
CID 67493125
N-[2-(4-nitrophenyl)ethyl]formamide
CID 64992334
bis[(4-nitrophenyl)methyl]-oxophosphanium
CID 22169102
4-[2-(4-nitrophenyl)ethyl]-1,2,4-triazole
CID 86098607

Frequently Asked Questions

What is the IUPAC name of 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene?
The IUPAC name of 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene (CID 139663582) is 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene.
What is the SMILES notation for 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene?
The canonical SMILES for 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene is O=[N+]([O-])c1ccc(CCC=COC=CCCc2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene?
The InChIKey is BMESCMQZIFZVKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O5/c23-21(24)19-11-7-17(8-12-19)5-1-3-15-27-16-4-2-6-18-9-13-20(14-10-18)22(25)26/h3-4,7-16H,1-2,5-6H2.
What are the key properties of 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene?
1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene has a molecular weight of 368.39 g/mol, XLogP of 5.11, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-4-[4-[4-(4-nitrophenyl)but-1-enoxy]but-3-enyl]benzene is sourced from PubChem (CID 139663582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).