1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one

C20H17FN2O4 — CID 16755602

IUPAC1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one
SMILESCc1noc(CC(CC(=O)c2ccc(F)cc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17FN2O4/c1-13-20(23(25)26)19(27-22-13)12-16(14-5-3-2-4-6-14)11-18(24)15-7-9-17(21)10-8-15/h2-10,16H,11-12H2,1H3
InChIKeyWRIKFYWHMOKIGT-UHFFFAOYSA-N
MW368.36 g/mol
LogP4.63
Rot. Bonds7

About 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one

1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one (PubChem CID 16755602) has the molecular formula C20H17FN2O4 and a molecular weight of 368.36 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one.

Molecular Properties

Compound Name1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one
PubChem CID16755602
Molecular FormulaC20H17FN2O4
Molecular Weight368.36 g/mol
Exact Mass368.12
IUPAC Name1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one
SMILESCc1noc(CC(CC(=O)c2ccc(F)cc2)c2ccccc2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17FN2O4/c1-13-20(23(25)26)19(27-22-13)12-16(14-5-3-2-4-6-14)11-18(24)15-7-9-17(21)10-8-15/h2-10,16H,11-12H2,1H3
InChIKeyWRIKFYWHMOKIGT-UHFFFAOYSA-N
XLogP4.63
TPSA86.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.36
LogP ≤ 54.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one?
The IUPAC name of 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one (CID 16755602) is 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one.
What is the SMILES notation for 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one?
The canonical SMILES for 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one is Cc1noc(CC(CC(=O)c2ccc(F)cc2)c2ccccc2)c1[N+](=O)[O-].
What is the InChIKey of 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one?
The InChIKey is WRIKFYWHMOKIGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17FN2O4/c1-13-20(23(25)26)19(27-22-13)12-16(14-5-3-2-4-6-14)11-18(24)15-7-9-17(21)10-8-15/h2-10,16H,11-12H2,1H3.
What are the key properties of 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one?
1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one has a molecular weight of 368.36 g/mol, XLogP of 4.63, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-4-(3-methyl-4-nitro-1,2-oxazol-5-yl)-3-phenylbutan-1-one is sourced from PubChem (CID 16755602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).