6-hydroxy-2-phenyl-7-(prop-2-en-1-yl)-4H-chromen-4-one

• ChemBase ID: 113950
• Molecular Formular: C18H14O3
• Molecular Mass: 278.30196
• Monoisotopic Mass: 278.09429431
• SMILES: c12c(oc(cc1=O)c1ccccc1)cc(c(c2)O)CC=C
• Canonical SMILES: C=CCc1cc2oc(cc(=O)c2cc1O)c1ccccc1
• InChI: InChI=1S/C18H14O3/c1-2-6-13-9-18-14(10-15(13)19)16(20)11-17(21-18)12-7-4-3-5-8-12/h2-5,7-11,19H,1,6H2
• InChIKey: FZNDGLHNTNGOIS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-hydroxy-2-phenyl-7-(prop-2-en-1-yl)-4H-chromen-4-one
• IUPAC Traditional name: 6-hydroxy-2-phenyl-7-(prop-2-en-1-yl)chromen-4-one
• Synonyms: 7-allyl-6-hydroxy-2-phenyl-4H-chromen-4-one

Database IDs

• PubChem SID: 162106959
• PubChem CID: 71300251

CALCULATED PROPERTIES

• Acid pKa: 8.937108
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.7622328
• LogD (pH = 7.4): 3.7500412
• Log P: 3.7623906
• Molar Refractivity: 83.2394 cm^3
• Polarizability: 31.155664 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 4.072

Product Information

• Purity: 95+%