[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene

C24H32N2O6 — CID 11091520

IUPAC[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
SMILESO=[N+]([O-])CC(CCCOCc1ccccc1)C(CCCOCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C24H32N2O6/c27-25(28)17-23(13-7-15-31-19-21-9-3-1-4-10-21)24(18-26(29)30)14-8-16-32-20-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2
InChIKeyUSDSMWQLXGJMQR-UHFFFAOYSA-N
MW444.53 g/mol
LogP4.77
Rot. Bonds17

About [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene

[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene (PubChem CID 11091520) has the molecular formula C24H32N2O6 and a molecular weight of 444.53 g/mol. Its IUPAC name is [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene.

Molecular Properties

Compound Name[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
PubChem CID11091520
Molecular FormulaC24H32N2O6
Molecular Weight444.53 g/mol
Exact Mass444.23
IUPAC Name[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
SMILESO=[N+]([O-])CC(CCCOCc1ccccc1)C(CCCOCc1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C24H32N2O6/c27-25(28)17-23(13-7-15-31-19-21-9-3-1-4-10-21)24(18-26(29)30)14-8-16-32-20-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2
InChIKeyUSDSMWQLXGJMQR-UHFFFAOYSA-N
XLogP4.77
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds17
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.53
LogP ≤ 54.77
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

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CID 11218003
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
(2S)-5-phenylmethoxypentane-1,2-diol
CID 11106627
1-fluoro-5-phenylmethoxypentan-2-ol
CID 14003295
3-methyl-6-phenylmethoxyhexan-2-one
CID 15686946
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353
3-methyl-6-phenylmethoxyhexan-2-amine
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1,1,1-trifluoro-5-phenylmethoxypentan-2-amine
CID 12008692
dimethyl 2-(3-phenylmethoxypropyl)propanedioate
CID 170992106

Frequently Asked Questions

What is the IUPAC name of [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene?
The IUPAC name of [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene (CID 11091520) is [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene.
What is the SMILES notation for [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene?
The canonical SMILES for [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene is O=[N+]([O-])CC(CCCOCc1ccccc1)C(CCCOCc1ccccc1)C[N+](=O)[O-].
What is the InChIKey of [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene?
The InChIKey is USDSMWQLXGJMQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O6/c27-25(28)17-23(13-7-15-31-19-21-9-3-1-4-10-21)24(18-26(29)30)14-8-16-32-20-22-11-5-2-6-12-22/h1-6,9-12,23-24H,7-8,13-20H2.
What are the key properties of [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene?
[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene has a molecular weight of 444.53 g/mol, XLogP of 4.77, 17 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene is sourced from PubChem (CID 11091520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).