4-oxo-5-phenyl-4H-pyran-3-carbaldehyde

• ChemBase ID: 86213
• Molecular Formular: C12H8O3
• Molecular Mass: 200.19012
• Monoisotopic Mass: 200.04734412
• SMILES: o1cc(c2ccccc2)c(=O)c(c1)C=O
• Canonical SMILES: O=Cc1cocc(c1=O)c1ccccc1
• InChI: InChI=1S/C12H8O3/c13-6-10-7-15-8-11(12(10)14)9-4-2-1-3-5-9/h1-8H
• InChIKey: HRXCXWWVCVNVRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-oxo-5-phenyl-4H-pyran-3-carbaldehyde
• IUPAC Traditional name: 4-oxo-5-phenylpyran-3-carbaldehyde
• Synonyms: 4-oxo-5-phenyl-4H-pyran-3-carboxaldehyde

Database IDs

• MDL Number: MFCD00662529
• PubChem SID: 162073329
• PubChem CID: 2798022

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6878942
• LogD (pH = 7.4): 1.6878942
• Log P: 1.6878942
• Molar Refractivity: 55.5365 cm^3
• Polarizability: 21.06741 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true