1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene

C24H32N2O6 — CID 86624358

IUPAC1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
SMILESCCCCCCOc1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1OCCCCCC
InChIInChI=1S/C24H32N2O6/c1-3-5-7-9-15-31-23-13-11-19(25(27)28)17-21(23)22-18-20(26(29)30)12-14-24(22)32-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyNXMZUVATULFKNW-UHFFFAOYSA-N
MW444.53 g/mol
LogP7.09
Rot. Bonds15

About 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene

1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene (PubChem CID 86624358) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene.

Molecular Properties

Compound Name1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
PubChem CID86624358
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene
SMILESCCCCCCOc1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1OCCCCCC
InChIInChI=1S/C24H32N2O6/c1-3-5-7-9-15-31-23-13-11-19(25(27)28)17-21(23)22-18-20(26(29)30)12-14-24(22)32-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3
InChIKeyNXMZUVATULFKNW-UHFFFAOYSA-N
XLogP7.09
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds15
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.53
LogP ≤ 57.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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'}

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Related Compounds

1-dodecoxy-2,4-dinitrobenzene
CID 101149819
2-decoxy-5-nitrobenzaldehyde
CID 25058968
5-nitro-2-tetradecoxyphenol
CID 19747178
2-(bromomethyl)-4-nitro-1-nonoxybenzene
CID 3536348
1-heptoxy-2-(methoxymethyl)-4-nitrobenzene
CID 125465341
hexyl 2-hexoxy-5-nitrobenzoate
CID 139925523
2-butoxy-5-nitrophenol
CID 141158099
1-butoxy-2-fluoro-4-nitrobenzene
CID 69029927
N-[(5-nitro-2-pentoxyphenyl)methyl]ethanamine
CID 43472691
N,N-diethyl-2-hexadecoxy-5-nitrobenzamide
CID 54545678
1-nitro-4-octadecoxybenzene
CID 4258205
1-(difluoromethyl)-4-nitro-2-pentoxybenzene
CID 155169972

Frequently Asked Questions

What is the IUPAC name of 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene?
The IUPAC name of 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene (CID 86624358) is 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene.
What is the SMILES notation for 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene?
The canonical SMILES for 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene is CCCCCCOc1ccc([N+](=O)[O-])cc1-c1cc([N+](=O)[O-])ccc1OCCCCCC.
What is the InChIKey of 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene?
The InChIKey is NXMZUVATULFKNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c1-3-5-7-9-15-31-23-13-11-19(25(27)28)17-21(23)22-18-20(26(29)30)12-14-24(22)32-16-10-8-6-4-2/h11-14,17-18H,3-10,15-16H2,1-2H3.
What are the key properties of 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene?
1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene has a molecular weight of 444.53 g/mol, XLogP of 7.09, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hexoxy-2-(2-hexoxy-5-nitrophenyl)-4-nitrobenzene is sourced from PubChem (CID 86624358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).