2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one

• ChemBase ID: 130549
• Molecular Formular: C16H14O3
• Molecular Mass: 254.28056
• Monoisotopic Mass: 254.09429431
• SMILES: COc1ccc(cc1)C1CC(=O)c2ccccc2O1
• Canonical SMILES: COc1ccc(cc1)C1CC(=O)c2c(O1)cccc2
• InChI: InChI=1S/C16H14O3/c1-18-12-8-6-11(7-9-12)16-10-14(17)13-4-2-3-5-15(13)19-16/h2-9,16H,10H2,1H3
• InChIKey: QIUYUYOXCGBABP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(4-methoxyphenyl)-3,4-dihydro-2H-1-benzopyran-4-one
• IUPAC Traditional name: 2-(4-methoxyphenyl)-2,3-dihydro-1-benzopyran-4-one
• Synonyms: 4′-Methoxyflavanone; 4'-甲氧基黄烷酮

Database IDs

• CAS Number: 97005-76-0
• MDL Number: MFCD00017704
• PubChem SID: 162224827; 24897187
• PubChem CID: 102928

CALCULATED PROPERTIES

• Acid pKa: 14.525713
• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.9381328
• LogD (pH = 7.4): 2.9381328
• Log P: 2.9381328
• Molar Refractivity: 71.8103 cm^3
• Polarizability: 27.957682 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

• Purity: ≥97% (TLC)