5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole

C16H13FN2O3 — CID 90892902

IUPAC5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=CC(Cc3ccc(F)cc3)ON2)cc1
InChIInChI=1S/C16H13FN2O3/c17-13-5-1-11(2-6-13)9-15-10-16(18-22-15)12-3-7-14(8-4-12)19(20)21/h1-8,10,15,18H,9H2
InChIKeyWDIGEXQFJIWUQM-UHFFFAOYSA-N
MW300.29 g/mol
LogP3.22
Rot. Bonds4

About 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole

5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole (PubChem CID 90892902) has the molecular formula C16H13FN2O3 and a molecular weight of 300.29 g/mol. Its IUPAC name is 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole.

Molecular Properties

Compound Name5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
PubChem CID90892902
Molecular FormulaC16H13FN2O3
Molecular Weight300.29 g/mol
Exact Mass300.09
IUPAC Name5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole
SMILESO=[N+]([O-])c1ccc(C2=CC(Cc3ccc(F)cc3)ON2)cc1
InChIInChI=1S/C16H13FN2O3/c17-13-5-1-11(2-6-13)9-15-10-16(18-22-15)12-3-7-14(8-4-12)19(20)21/h1-8,10,15,18H,9H2
InChIKeyWDIGEXQFJIWUQM-UHFFFAOYSA-N
XLogP3.22
TPSA64.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.29
LogP ≤ 53.22
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

5-Benzyl-3-(4-nitrophenyl)-4,5-dihydro-1,2-oxazole
CID 59544965
2-(4-Nitrophenyl)-1-phenylethanol
CID 285015
Benzyl alcohol, alpha-methyl-p-nitro-, nitrate (ester)
CID 24884
2-(2-Fluoro-4-nitrophenyl)ethan-1-ol
CID 86672158
(4-Fluorophenyl)-(4-nitrophenyl)methanol
CID 21730339
1-Nitro-4-[2-(trifluoromethoxy)ethyl]benzene
CID 44195356
(2R,6S)-4-fluoro-2,6-bis(4-nitrophenyl)oxane
CID 46242316
(E)-4-fluoro-1-(4-nitrophenyl)-3-phenylbut-3-en-1-ol
CID 134853048
(2S,4R,6R)-4-fluoro-2-(4-nitrophenyl)-6-phenyloxane
CID 154714585
3-Fluoro-3-(4-nitrophenyl)oxolane
CID 164678965
3-(4-Nitrophenyl)-5-phenyl-2-isoxazoline
CID 14247401
1-Nitro-4-(1-phenylmethoxybut-3-enyl)benzene
CID 102287717

Frequently Asked Questions

What is the IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
The IUPAC name of 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole (CID 90892902) is 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole.
What is the SMILES notation for 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
The canonical SMILES for 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole is O=[N+]([O-])c1ccc(C2=CC(Cc3ccc(F)cc3)ON2)cc1.
What is the InChIKey of 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
The InChIKey is WDIGEXQFJIWUQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13FN2O3/c17-13-5-1-11(2-6-13)9-15-10-16(18-22-15)12-3-7-14(8-4-12)19(20)21/h1-8,10,15,18H,9H2.
What are the key properties of 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole?
5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole has a molecular weight of 300.29 g/mol, XLogP of 3.22, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-fluorophenyl)methyl]-3-(4-nitrophenyl)-2,5-dihydro-1,2-oxazole is sourced from PubChem (CID 90892902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).