2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate

C20H20FN2O6S2- — CID 154561425

IUPAC2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
SMILESCC(C([O-])=NC(=O)OCCSSCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C20H21FN2O6S2/c1-14(16-7-8-17(18(21)13-16)15-5-3-2-4-6-15)19(24)22-20(25)28-9-11-30-31-12-10-29-23(26)27/h2-8,13-14H,9-12H2,1H3,(H,22,24,25)/p-1
InChIKeyHXKAIGAHHLLBRO-UHFFFAOYSA-M
MW467.52 g/mol
LogP4.08
Rot. Bonds11

About 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate

2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate (PubChem CID 154561425) has the molecular formula C20H20FN2O6S2- and a molecular weight of 467.52 g/mol. Its IUPAC name is 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate.

Molecular Properties

Compound Name2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
PubChem CID154561425
Molecular FormulaC20H20FN2O6S2-
Molecular Weight467.52 g/mol
Exact Mass467.08
IUPAC Name2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate
SMILESCC(C([O-])=NC(=O)OCCSSCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C20H21FN2O6S2/c1-14(16-7-8-17(18(21)13-16)15-5-3-2-4-6-15)19(24)22-20(25)28-9-11-30-31-12-10-29-23(26)27/h2-8,13-14H,9-12H2,1H3,(H,22,24,25)/p-1
InChIKeyHXKAIGAHHLLBRO-UHFFFAOYSA-M
XLogP4.08
TPSA114.09 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.52
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'disulphide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxyethyldisulfanyl)ethyl 4-(3-fluoro-4-phenylphenyl)-3-oxopentanoate
CID 58493103
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
(1Z)-N-carbamimidoyl-2-(3-fluoro-4-phenylphenyl)propanimidate
CID 142954445
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
CID 11200241
2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
CID 95242605
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
2-(2-nitrooxyethyldisulfanyl)ethyl 2-(3-benzoylphenyl)propanoate
CID 11502991
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826

Frequently Asked Questions

What is the IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate?
The IUPAC name of 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate (CID 154561425) is 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate.
What is the SMILES notation for 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate?
The canonical SMILES for 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate is CC(C([O-])=NC(=O)OCCSSCCO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate?
The InChIKey is HXKAIGAHHLLBRO-UHFFFAOYSA-M. The full InChI is InChI=1S/C20H21FN2O6S2/c1-14(16-7-8-17(18(21)13-16)15-5-3-2-4-6-15)19(24)22-20(25)28-9-11-30-31-12-10-29-23(26)27/h2-8,13-14H,9-12H2,1H3,(H,22,24,25)/p-1.
What are the key properties of 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate?
2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate has a molecular weight of 467.52 g/mol, XLogP of 4.08, 11 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-fluoro-4-phenylphenyl)-N-[2-(2-nitrooxyethyldisulfanyl)ethoxycarbonyl]propanimidate is sourced from PubChem (CID 154561425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).