2,4-diphenyl-4H-chromene-3-carbaldehyde

• ChemBase ID: 28409
• Molecular Formular: C22H16O2
• Molecular Mass: 312.36124
• Monoisotopic Mass: 312.11502975
• SMILES: C1(=C(Oc2c(C1c1ccccc1)cccc2)c1ccccc1)C=O
• Canonical SMILES: O=CC1=C(Oc2c(C1c1ccccc1)cccc2)c1ccccc1
• InChI: InChI=1S/C22H16O2/c23-15-19-21(16-9-3-1-4-10-16)18-13-7-8-14-20(18)24-22(19)17-11-5-2-6-12-17/h1-15,21H
• InChIKey: OBQFMXJVCSSDCG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2,4-diphenyl-4H-chromene-3-carbaldehyde
• IUPAC Traditional name: 2,4-diphenyl-4H-chromene-3-carbaldehyde
• Synonyms: 2,4-Diphenyl-4H-chromene-3-carbaldehyde

Database IDs

• MDL Number: MFCD00569736
• PubChem SID: 160991716
• PubChem CID: 2835574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.449276
• LogD (pH = 7.4): 4.449276
• Log P: 4.449276
• Molar Refractivity: 95.9254 cm^3
• Polarizability: 36.772823 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false