[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate

C22H19FN2O5 — CID 10295009

IUPAC[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCc1cccc(CO[N+](=O)[O-])n1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H19FN2O5/c1-15(17-10-11-20(21(23)12-17)16-6-3-2-4-7-16)22(26)29-13-18-8-5-9-19(24-18)14-30-25(27)28/h2-12,15H,13-14H2,1H3
InChIKeyQGYIQJPKXUDPEF-UHFFFAOYSA-N
MW410.40 g/mol
LogP4.44
Rot. Bonds8

About [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate

[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate (PubChem CID 10295009) has the molecular formula C22H19FN2O5 and a molecular weight of 410.40 g/mol. Its IUPAC name is [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate.

Molecular Properties

Compound Name[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
PubChem CID10295009
Molecular FormulaC22H19FN2O5
Molecular Weight410.40 g/mol
Exact Mass410.13
IUPAC Name[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate
SMILESCC(C(=O)OCc1cccc(CO[N+](=O)[O-])n1)c1ccc(-c2ccccc2)c(F)c1
InChIInChI=1S/C22H19FN2O5/c1-15(17-10-11-20(21(23)12-17)16-6-3-2-4-7-16)22(26)29-13-18-8-5-9-19(24-18)14-30-25(27)28/h2-12,15H,13-14H2,1H3
InChIKeyQGYIQJPKXUDPEF-UHFFFAOYSA-N
XLogP4.44
TPSA91.56 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.40
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

benzyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 16753995
2,3-dinitrooxypropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 176761405
ethyl (2R)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 95242614
[2-[2-(3-fluoro-4-phenylphenyl)propanoylamino]phenyl]methyl nitrate
CID 11200241
3-aminopropyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 139513351
hexyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 171478067
2-phenylethyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 69403845
2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate;sulfuric acid
CID 54767315
4-bromobutyl 2-(3-fluoro-4-phenylphenyl)propanoate
CID 52936826
butanedioic acid;2-(2-methyl-5-nitroimidazol-1-yl)ethyl (2S)-2-(3-fluoro-4-phenylphenyl)propanoate
CID 54767819
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

Frequently Asked Questions

What is the IUPAC name of [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The IUPAC name of [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate (CID 10295009) is [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate.
What is the SMILES notation for [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The canonical SMILES for [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate is CC(C(=O)OCc1cccc(CO[N+](=O)[O-])n1)c1ccc(-c2ccccc2)c(F)c1.
What is the InChIKey of [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
The InChIKey is QGYIQJPKXUDPEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19FN2O5/c1-15(17-10-11-20(21(23)12-17)16-6-3-2-4-7-16)22(26)29-13-18-8-5-9-19(24-18)14-30-25(27)28/h2-12,15H,13-14H2,1H3.
What are the key properties of [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate?
[6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate has a molecular weight of 410.40 g/mol, XLogP of 4.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [6-(nitrooxymethyl)-2-pyridinyl]methyl 2-(3-fluoro-4-phenylphenyl)propanoate is sourced from PubChem (CID 10295009), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).