1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene

C18H16N4O10 — CID 90487099

IUPAC1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(OC/C=C\CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O10/c23-19(24)13-5-7-17(15(11-13)21(27)28)31-9-3-1-2-4-10-32-18-8-6-14(20(25)26)12-16(18)22(29)30/h1,3,5-8,11-12H,2,4,9-10H2/b3-1-
InChIKeyFMBRDFHZJCJOBT-IWQZZHSRSA-N
MW448.34 g/mol
LogP4.11
Rot. Bonds12

About 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene

1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene (PubChem CID 90487099) has the molecular formula C18H16N4O10 and a molecular weight of 448.34 g/mol. Its IUPAC name is 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
PubChem CID90487099
Molecular FormulaC18H16N4O10
Molecular Weight448.34 g/mol
Exact Mass448.09
IUPAC Name1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(OC/C=C\CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O10/c23-19(24)13-5-7-17(15(11-13)21(27)28)31-9-3-1-2-4-10-32-18-8-6-14(20(25)26)12-16(18)22(29)30/h1,3,5-8,11-12H,2,4,9-10H2/b3-1-
InChIKeyFMBRDFHZJCJOBT-IWQZZHSRSA-N
XLogP4.11
TPSA191.02 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.34
LogP ≤ 54.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-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

1-(4-bromobutoxy)-2,4-dinitrobenzene
CID 139648984
1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-(2,4-dinitrophenoxy)ethyl-triethylazanium bromide
CID 141424674
1-[12-[4-(4-methoxyphenyl)phenoxy]dodecoxy]-2,4-dinitrobenzene
CID 57220439
2-(2,4-dinitrophenoxy)acetyl chloride
CID 15133534
(E)-4-(2-chloro-4-nitrophenoxy)but-2-en-1-amine
CID 66046792
(2R)-2-[3-(2,4-dinitrophenoxy)propyl]oxolane
CID 94037055
3-nitro-4-[3-(4-nitrophenoxy)propoxy]phenol
CID 14595396
1-[(2E)-2-ethenylpenta-2,4-dienoxy]-2,4-dinitrobenzene
CID 169253491
[4-[(E)-3-chloroprop-2-enoxy]-3-nitrophenyl]methanol
CID 43137779
2,4-dinitro-1-(4-propoxyphenoxy)benzene
CID 9111018
2-[(E)-4-bromobut-2-enoxy]-4-nitrobenzonitrile
CID 59809845

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene?
The IUPAC name of 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene (CID 90487099) is 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene.
What is the SMILES notation for 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene?
The canonical SMILES for 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(OC/C=C\CCCOc2ccc([N+](=O)[O-])cc2[N+](=O)[O-])c([N+](=O)[O-])c1.
What is the InChIKey of 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene?
The InChIKey is FMBRDFHZJCJOBT-IWQZZHSRSA-N. The full InChI is InChI=1S/C18H16N4O10/c23-19(24)13-5-7-17(15(11-13)21(27)28)31-9-3-1-2-4-10-32-18-8-6-14(20(25)26)12-16(18)22(29)30/h1,3,5-8,11-12H,2,4,9-10H2/b3-1-.
What are the key properties of 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene?
1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene has a molecular weight of 448.34 g/mol, XLogP of 4.11, 12 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-6-(2,4-dinitrophenoxy)hex-4-enoxy]-2,4-dinitrobenzene is sourced from PubChem (CID 90487099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).