5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde

C16H13NO2 — CID 87113223

IUPAC5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde
SMILESO=CC1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO2/c18-12-15-11-16(19-17-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyYWDKJEAINNKOCW-UHFFFAOYSA-N
MW251.29 g/mol
LogP2.91
Rot. Bonds3

About 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde

5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde (PubChem CID 87113223) has the molecular formula C16H13NO2 and a molecular weight of 251.29 g/mol. Its IUPAC name is 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde.

Molecular Properties

Compound Name5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde
PubChem CID87113223
Molecular FormulaC16H13NO2
Molecular Weight251.29 g/mol
Exact Mass251.09
IUPAC Name5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde
SMILESO=CC1=NOC(c2ccccc2)(c2ccccc2)C1
InChIInChI=1S/C16H13NO2/c18-12-15-11-16(19-17-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2
InChIKeyYWDKJEAINNKOCW-UHFFFAOYSA-N
XLogP2.91
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.29
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

Isoxadifen-ethyl
CID 6451155
3-Benzyl-5-phenyl-4,5-dihydro-1,2-oxazole
CID 15470983
5-methyl-5-phenyl-3-(3-phenylpropyl)-4H-1,2-oxazole
CID 11821988
5-Phenyl-3-(3-phenylpropyl)-4,5-dihydro-1,2-oxazole
CID 15445647
5-Phenyl-3-(2-phenylethyl)-4,5-dihydro-1,2-oxazole
CID 44585631
5-Methyl-3-phenethyl-5-phenyl-4,5-dihydroisoxazole (enantiomeric mix)
CID 46888698
1-[5-(2,6-Difluorophenyl)-4,5-dihydro-1,2-oxazol-3-yl]ethanone
CID 66618449
1-[(4S)-3-methyl-5-phenyl-4,5-dihydroisoxazol-4-yl]ethanone; 1-[(5R)-3-methyl-4-phenyl-4,5-dihydroisoxazol-5-yl]ethanone
CID 16075528
Ethyl 5-(4-phenylphenyl)-4,5-dihydro-1,2-oxazole-3-carboxylate
CID 25270952
Isoxadifen
CID 6451156
Xeppcvkkxlbyar-uhfffaoysa-
CID 13334008
3-ethyl-5,5-diphenyl-4H-1,2-oxazole
CID 57517997

Frequently Asked Questions

What is the IUPAC name of 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde?
The IUPAC name of 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde (CID 87113223) is 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde.
What is the SMILES notation for 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde?
The canonical SMILES for 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde is O=CC1=NOC(c2ccccc2)(c2ccccc2)C1.
What is the InChIKey of 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde?
The InChIKey is YWDKJEAINNKOCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO2/c18-12-15-11-16(19-17-15,13-7-3-1-4-8-13)14-9-5-2-6-10-14/h1-10,12H,11H2.
What are the key properties of 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde?
5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde has a molecular weight of 251.29 g/mol, XLogP of 2.91, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5,5-diphenyl-4H-1,2-oxazole-3-carbaldehyde is sourced from PubChem (CID 87113223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).