2-(2,5-dimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 108721
• Molecular Formular: C17H14O4
• Molecular Mass: 282.29066
• Monoisotopic Mass: 282.08920893
• SMILES: COc1cc(c2cc(=O)c3ccccc3o2)c(OC)cc1
• Canonical SMILES: COc1ccc(cc1c1cc(=O)c2c(o1)cccc2)OC
• InChI: InChI=1S/C17H14O4/c1-19-11-7-8-15(20-2)13(9-11)17-10-14(18)12-5-3-4-6-16(12)21-17/h3-10H,1-2H3
• InChIKey: YVAMPWXEJCQAJJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(2,5-dimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(2,5-dimethoxyphenyl)chromen-4-one
• Synonyms: 2'-5'-DIMETHOXY FLAVONE

Database IDs

• CAS Number: 74670-10-3
• PubChem SID: 162094177
• PubChem CID: 4231835

CALCULATED PROPERTIES

• Acid pKa: 14.967987
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 2.6520426
• LogD (pH = 7.4): 2.6520426
• Log P: 2.6520426
• Molar Refractivity: 79.8976 cm^3
• Polarizability: 30.300615 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

DETAILS

MP Biomedicals - 05208486

MP Biomedicals Rare Chemical collection