[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate

C22H28N2O10 — CID 175836970

IUPAC[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate
SMILESCc1cc(OCCOCCOCCOc2cc(C)c(O[N+](=O)[O-])c(C)c2)cc(C)c1O[N+](=O)[O-]
InChIInChI=1S/C22H28N2O10/c1-15-11-19(12-16(2)21(15)33-23(25)26)31-9-7-29-5-6-30-8-10-32-20-13-17(3)22(18(4)14-20)34-24(27)28/h11-14H,5-10H2,1-4H3
InChIKeyIJEDEMQBTZVYJU-UHFFFAOYSA-N
MW480.47 g/mol
LogP3.55
Rot. Bonds15

About [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate

[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate (PubChem CID 175836970) has the molecular formula C22H28N2O10 and a molecular weight of 480.47 g/mol. Its IUPAC name is [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate.

Molecular Properties

Compound Name[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate
PubChem CID175836970
Molecular FormulaC22H28N2O10
Molecular Weight480.47 g/mol
Exact Mass480.17
IUPAC Name[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate
SMILESCc1cc(OCCOCCOCCOc2cc(C)c(O[N+](=O)[O-])c(C)c2)cc(C)c1O[N+](=O)[O-]
InChIInChI=1S/C22H28N2O10/c1-15-11-19(12-16(2)21(15)33-23(25)26)31-9-7-29-5-6-30-8-10-32-20-13-17(3)22(18(4)14-20)34-24(27)28/h11-14H,5-10H2,1-4H3
InChIKeyIJEDEMQBTZVYJU-UHFFFAOYSA-N
XLogP3.55
TPSA141.66 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.47
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

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

1,3-dimethyl-2-nitro-5-octoxybenzene
CID 18519339
2-[2-(3,4-dimethylphenoxy)ethoxy]ethanol
CID 61074623
1-nitro-4-[2-[2-[2-[2-[2-[2-[2-[2-(4-nitrophenoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]benzene
CID 13072768
2-chloro-5-(2-ethoxyethoxy)-1,3-dimethylbenzene
CID 112828342
5-[(3,5-dimethyl-4-nitrophenoxy)methoxy]-1,3-dimethyl-2-nitrobenzene
CID 59045966
1-[3-acetyl-5-[2-[2-[2-(3,5-diacetylphenoxy)ethoxy]ethoxy]ethoxy]phenyl]ethanone
CID 176917432
1-fluoro-3-nitro-5-(2-propoxyethoxy)benzene
CID 80752062
5-bromo-2-[2-(2-methoxyethoxy)ethoxy]-3-methylbenzoic acid
CID 112620899
5-bromo-2-[2-[2-(4-methoxyphenoxy)ethoxy]ethoxy]-1,3-dimethylbenzene
CID 2282940
(2-methyl-4,6-dinitrophenyl) nitrate;platinum(2+)
CID 87198165
dimethyl 5-[2-[2-[2-[3,5-bis(methoxycarbonyl)phenoxy]ethoxy]ethoxy]ethoxy]benzene-1,3-dicarboxylate
CID 57387038
diethyl 2-[2-[2-(4-nitrophenoxy)ethoxy]ethyl]propanedioate
CID 121451855

Frequently Asked Questions

What is the IUPAC name of [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate?
The IUPAC name of [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate (CID 175836970) is [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate.
What is the SMILES notation for [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate?
The canonical SMILES for [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate is Cc1cc(OCCOCCOCCOc2cc(C)c(O[N+](=O)[O-])c(C)c2)cc(C)c1O[N+](=O)[O-].
What is the InChIKey of [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate?
The InChIKey is IJEDEMQBTZVYJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O10/c1-15-11-19(12-16(2)21(15)33-23(25)26)31-9-7-29-5-6-30-8-10-32-20-13-17(3)22(18(4)14-20)34-24(27)28/h11-14H,5-10H2,1-4H3.
What are the key properties of [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate?
[4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate has a molecular weight of 480.47 g/mol, XLogP of 3.55, 15 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[2-[2-(3,5-dimethyl-4-nitrooxyphenoxy)ethoxy]ethoxy]ethoxy]-2,6-dimethylphenyl] nitrate is sourced from PubChem (CID 175836970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).