3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one

C18H13NO2 — CID 102228131

IUPAC3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one
SMILESC=C=CC1(c2ccccc2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C18H13NO2/c1-2-13-18(15-11-7-4-8-12-15)16(19-21-17(18)20)14-9-5-3-6-10-14/h3-13H,1H2
InChIKeyRMUMCLBLZSOHPH-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.23
Rot. Bonds3

About 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one

3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one (PubChem CID 102228131) has the molecular formula C18H13NO2 and a molecular weight of 275.31 g/mol. Its IUPAC name is 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one.

Molecular Properties

Compound Name3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one
PubChem CID102228131
Molecular FormulaC18H13NO2
Molecular Weight275.31 g/mol
Exact Mass275.09
IUPAC Name3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one
SMILESC=C=CC1(c2ccccc2)C(=O)ON=C1c1ccccc1
InChIInChI=1S/C18H13NO2/c1-2-13-18(15-11-7-4-8-12-15)16(19-21-17(18)20)14-9-5-3-6-10-14/h3-13H,1H2
InChIKeyRMUMCLBLZSOHPH-UHFFFAOYSA-N
XLogP3.23
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.23
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
(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
2-benzylidene-4-phenyl-1,3-oxazol-5(2H)-one
CID 851756
(Benzhydrylideneamino) benzoate
CID 243495
2-[4-[[(2Z)-2-hydroxyiminocyclohexyl]methyl]phenyl]propanoic acid
CID 21312278
methyl (2E)-2-methoxyimino-2-[2-[(1E,3E)-4-[2-(trifluoromethyl)phenyl]buta-1,3-dienyl]phenyl]acetate
CID 44368851
3-Phenyl-4,4-dimethyl-isoxazol-5(4H)-one
CID 583156

Frequently Asked Questions

What is the IUPAC name of 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one?
The IUPAC name of 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one (CID 102228131) is 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one.
What is the SMILES notation for 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one?
The canonical SMILES for 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one is C=C=CC1(c2ccccc2)C(=O)ON=C1c1ccccc1.
What is the InChIKey of 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one?
The InChIKey is RMUMCLBLZSOHPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13NO2/c1-2-13-18(15-11-7-4-8-12-15)16(19-21-17(18)20)14-9-5-3-6-10-14/h3-13H,1H2.
What are the key properties of 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one?
3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one has a molecular weight of 275.31 g/mol, XLogP of 3.23, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diphenyl-4-propa-1,2-dienyl-1,2-oxazol-5-one is sourced from PubChem (CID 102228131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).