1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene

C20H22N4O9 — CID 140975215

IUPAC1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(CCCCOCCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O9/c25-21(26)17-9-7-15(19(13-17)23(29)30)5-1-3-11-33-12-4-2-6-16-8-10-18(22(27)28)14-20(16)24(31)32/h7-10,13-14H,1-6,11-12H2
InChIKeyVYLXMOHOTIYZEV-UHFFFAOYSA-N
MW462.42 g/mol
LogP4.68
Rot. Bonds14

About 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene

1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene (PubChem CID 140975215) has the molecular formula C20H22N4O9 and a molecular weight of 462.42 g/mol. Its IUPAC name is 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
PubChem CID140975215
Molecular FormulaC20H22N4O9
Molecular Weight462.42 g/mol
Exact Mass462.14
IUPAC Name1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(CCCCOCCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C20H22N4O9/c25-21(26)17-9-7-15(19(13-17)23(29)30)5-1-3-11-33-12-4-2-6-16-8-10-18(22(27)28)14-20(16)24(31)32/h7-10,13-14H,1-6,11-12H2
InChIKeyVYLXMOHOTIYZEV-UHFFFAOYSA-N
XLogP4.68
TPSA181.79 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds14
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.42
LogP ≤ 54.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(2,4-dinitrophenyl)pentan-1-ol
CID 86720802
1-(2-fluoroethyl)-2,4-dinitrobenzene
CID 14809005
3-(2,4-dinitrophenyl)propyl prop-2-enoate
CID 88710121
2-(2,4-dinitrophenyl)-N-(2-methoxyethyl)ethanamine
CID 66222655
2-(2,4-dinitrophenyl)acetonitrile
CID 5129344
4-(2,4-dinitrophenyl)butan-2-one
CID 66223072
2-[[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy-hydroxyphosphoryl]methyl]pentanoic acid
CID 159675272
1-(methylsulfanylmethyl)-2,4-dinitrobenzene
CID 20768719
4-(2,4-dinitrophenyl)butan-2-ol
CID 66223081
1-(2,4-dinitrophenyl)-N-[(2-methylpropan-2-yl)oxy]methanamine
CID 82724203
(E)-4-[3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[3-(2,4-dinitrophenyl)propoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-5-fluorophenyl]but-3-en-2-one
CID 158637650
(2,4-dinitrophenyl)methanesulfinyl chloride
CID 141082202

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene?
The IUPAC name of 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene (CID 140975215) is 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene?
The canonical SMILES for 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(CCCCOCCCCc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene?
The InChIKey is VYLXMOHOTIYZEV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O9/c25-21(26)17-9-7-15(19(13-17)23(29)30)5-1-3-11-33-12-4-2-6-16-8-10-18(22(27)28)14-20(16)24(31)32/h7-10,13-14H,1-6,11-12H2.
What are the key properties of 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene?
1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene has a molecular weight of 462.42 g/mol, XLogP of 4.68, 14 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(2,4-dinitrophenyl)butoxy]butyl]-2,4-dinitrobenzene is sourced from PubChem (CID 140975215), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).