3,4-diphenyl-5(4H)-isoxazolone

C15H11NO2 — CID 12486396

IUPAC3,4-diphenyl-4H-1,2-oxazol-5-one
SMILESC1=CC=C(C=C1)C2C(=NOC2=O)C3=CC=CC=C3
InChIInChI=1S/C15H11NO2/c17-15-13(11-7-3-1-4-8-11)14(16-18-15)12-9-5-2-6-10-12/h1-10,13H
InChIKeyWZVWGMPHAQTGPO-UHFFFAOYSA-N
MW237.25 g/mol
LogP3.50
Rot. Bonds2

About 3,4-diphenyl-5(4H)-isoxazolone

3,4-diphenyl-5(4H)-isoxazolone (PubChem CID 12486396) has the molecular formula C15H11NO2 and a molecular weight of 237.25 g/mol. Its IUPAC name is 3,4-diphenyl-4H-1,2-oxazol-5-one.

Molecular Properties

Compound Name3,4-diphenyl-5(4H)-isoxazolone
PubChem CID12486396
Molecular FormulaC15H11NO2
Molecular Weight237.25 g/mol
Exact Mass237.08
IUPAC Name3,4-diphenyl-4H-1,2-oxazol-5-one
SMILESC1=CC=C(C=C1)C2C(=NOC2=O)C3=CC=CC=C3
InChIInChI=1S/C15H11NO2/c17-15-13(11-7-3-1-4-8-11)14(16-18-15)12-9-5-2-6-10-12/h1-10,13H
InChIKeyWZVWGMPHAQTGPO-UHFFFAOYSA-N
XLogP3.50
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity338

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500237.25
LogP ≤ 53.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'oxime_2', 'substructure': 'N/A'}

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Related Compounds

3-Phenyl-5-isoxazolone
CID 70641
4-Benzylidene-3-phenyl-4H-isoxazol-5-one
CID 900897
[(Z)-1-phenylethylideneamino] 2-phenylcyclopropane-1-carboxylate
CID 5372801
3-(4-methylphenyl)-4-(3-phenyl-2-propen-1-ylidene)-5(4H)-isoxazolone
CID 2263521
Ximoprofen
CID 68756
(8E)-8-hydroxyimino-8-(4-phenylphenyl)octanoic acid
CID 44329444
4-benzylidene-3-(4-methylphenyl)-5(4H)-isoxazolone
CID 1822894
1-{[(2-Phenylacetyl)oxy]imino}-1,2,3,4-tetrahydronaphthalene
CID 5866679
Acetophenone o-benzoyloxime
CID 5900887
3-(4-Fluorophenyl)-4,5-dihydro-1,2-oxazol-5-one
CID 53425269
3-benzyl-1,2-oxazol-5(4H)-one
CID 16765178
2-[4-[[(2Z)-2-hydroxyiminocyclopentyl]methyl]phenyl]acetic acid
CID 18999559

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-5(4H)-isoxazolone?
The IUPAC name of 3,4-diphenyl-5(4H)-isoxazolone (CID 12486396) is 3,4-diphenyl-4H-1,2-oxazol-5-one.
What is the SMILES notation for 3,4-diphenyl-5(4H)-isoxazolone?
The canonical SMILES for 3,4-diphenyl-5(4H)-isoxazolone is C1=CC=C(C=C1)C2C(=NOC2=O)C3=CC=CC=C3.
What is the InChIKey of 3,4-diphenyl-5(4H)-isoxazolone?
The InChIKey is WZVWGMPHAQTGPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11NO2/c17-15-13(11-7-3-1-4-8-11)14(16-18-15)12-9-5-2-6-10-12/h1-10,13H.
What are the key properties of 3,4-diphenyl-5(4H)-isoxazolone?
3,4-diphenyl-5(4H)-isoxazolone has a molecular weight of 237.25 g/mol, XLogP of 3.50, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-5(4H)-isoxazolone is sourced from PubChem (CID 12486396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).