[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate

C22H19FN2O4 — CID 11200241

IUPAC[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
SMILESCC(C(=O)Nc1ccccc1CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H19FN2O4/c1-15(17-11-12-19(20(23)13-17)16-7-3-2-4-8-16)22(26)24-21-10-6-5-9-18(21)14-29-25(27)28/h2-13,15H,14H2,1H3,(H,24,26)
InChIKeyMVWUFFYLZQWLJB-UHFFFAOYSA-N
MW394.40 g/mol
LogP4.94
Rot. Bonds7

About [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate

[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate (PubChem CID 11200241) has the molecular formula C22H19FN2O4 and a molecular weight of 394.40 g/mol. Its IUPAC name is [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate.

Molecular Properties

Compound Name[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
PubChem CID11200241
Molecular FormulaC22H19FN2O4
Molecular Weight394.40 g/mol
Exact Mass394.13
IUPAC Name[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
SMILESCC(C(=O)Nc1ccccc1CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H19FN2O4/c1-15(17-11-12-19(20(23)13-17)16-7-3-2-4-8-16)22(26)24-21-10-6-5-9-18(21)14-29-25(27)28/h2-13,15H,14H2,1H3,(H,24,26)
InChIKeyMVWUFFYLZQWLJB-UHFFFAOYSA-N
XLogP4.94
TPSA81.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.40
LogP ≤ 54.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

N-[2-(chloromethyl)phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11233966
(2R)-2-(3-fluoro-4-phenylphenyl)-N-(2-methylphenyl)propanamide
CID 850709
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 10295009
(2R)-N-(2,5-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 850717
N-(2,4-dimethylphenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11841736
(2S)-N-(3,5-difluorophenyl)-2-(3-fluoro-4-phenylphenyl)propanamide
CID 985824
2-[[(2R)-2-(3-fluoro-4-phenylphenyl)propanoyl]amino]ethyl 2,2-dimethyl-3-nitrooxypropanoate
CID 95242605
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
N-[4-[(2,4-dinitrophenoxy)methyl]phenyl]-2-(3-fluoro-4-phenylphenyl)propanamide
CID 11260840
benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
sodium;2-(3-fluoro-4-phenylphenyl)propanoic acid;hydride
CID 172995337

Frequently Asked Questions

What is the IUPAC name of [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate?
The IUPAC name of [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate (CID 11200241) is [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate.
What is the SMILES notation for [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate?
The canonical SMILES for [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate is CC(C(=O)Nc1ccccc1CO[N+](=O)[O-])c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate?
The InChIKey is MVWUFFYLZQWLJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O4/c1-15(17-11-12-19(20(23)13-17)16-7-3-2-4-8-16)22(26)24-21-10-6-5-9-18(21)14-29-25(27)28/h2-13,15H,14H2,1H3,(H,24,26).
What are the key properties of [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate?
[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate has a molecular weight of 394.40 g/mol, XLogP of 4.94, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate is sourced from PubChem (CID 11200241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).