2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate

C18H17FN2O8 — CID 176761405

IUPAC2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O8/c1-12(18(22)27-10-15(29-21(25)26)11-28-20(23)24)14-7-8-16(17(19)9-14)13-5-3-2-4-6-13/h2-9,12,15H,10-11H2,1H3
InChIKeyKLURHRGKWBZLBK-UHFFFAOYSA-N
MW408.34 g/mol
LogP2.92
Rot. Bonds10

About 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate

2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 176761405) has the molecular formula C18H17FN2O8 and a molecular weight of 408.34 g/mol. Its IUPAC name is 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID176761405
Molecular FormulaC18H17FN2O8
Molecular Weight408.34 g/mol
Exact Mass408.10
IUPAC Name2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C18H17FN2O8/c1-12(18(22)27-10-15(29-21(25)26)11-28-20(23)24)14-7-8-16(17(19)9-14)13-5-3-2-4-6-13/h2-9,12,15H,10-11H2,1H3
InChIKeyKLURHRGKWBZLBK-UHFFFAOYSA-N
XLogP2.92
TPSA131.04 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.34
LogP ≤ 52.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
CID 11200241
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
CID 154561425
2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
CID 95242605
2-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]ethyl hexa-2,4-dienoate
CID 54280303
[(2S)-3-[2-(3-fluoro-4-phenylphenyl)propanoyloxy]-2-hydroxypropyl] octanoate
CID 139790255

Frequently Asked Questions

What is the IUPAC name of 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 176761405) is 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCC(CO[N+](=O)[O-])O[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is KLURHRGKWBZLBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H17FN2O8/c1-12(18(22)27-10-15(29-21(25)26)11-28-20(23)24)14-7-8-16(17(19)9-14)13-5-3-2-4-6-13/h2-9,12,15H,10-11H2,1H3.
What are the key properties of 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate?
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 408.34 g/mol, XLogP of 2.92, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 176761405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).