3-benzyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

• ChemBase ID: 59806
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c12oc(=O)c(c(c1ccc(c2C)O)C)Cc1ccccc1
• Canonical SMILES: O=c1oc2c(C)c(O)ccc2c(c1Cc1ccccc1)C
• InChI: InChI=1S/C18H16O3/c1-11-14-8-9-16(19)12(2)17(14)21-18(20)15(11)10-13-6-4-3-5-7-13/h3-9,19H,10H2,1-2H3
• InChIKey: IGUFQLSMJINTKY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-benzyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one
• IUPAC Traditional name: 3-benzyl-7-hydroxy-4,8-dimethylchromen-2-one
• Synonyms: 3-Benzyl-7-hydroxy-4,8-dimethyl-2H-chromen-2-one

Database IDs

• MDL Number: MFCD02059125
• PubChem SID: 162064569
• PubChem CID: 5413039

CALCULATED PROPERTIES

• Acid pKa: 8.217304
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.2657065
• LogD (pH = 7.4): 4.205357
• Log P: 4.2665334
• Molar Refractivity: 81.9058 cm^3
• Polarizability: 31.346025 Å^3
• Polar Surface Area: 46.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false