2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 291331
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: O=c1cc(c2cc(OC)c(OC)c(OC)c2)oc2c1cccc2
• Canonical SMILES: COc1cc(cc(c1OC)OC)c1cc(=O)c2c(o1)cccc2
• InChI: InChI=1S/C18H16O5/c1-20-16-8-11(9-17(21-2)18(16)22-3)15-10-13(19)12-6-4-5-7-14(12)23-15/h4-10H,1-3H3
• InChIKey: QCXAJQVDUHKDEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3,4,5-trimethoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 2-(3,4,5-trimethoxyphenyl)chromen-4-one
• Synonyms: 2-(3,4,5-Trimethoxyphenyl)-4H-chromen-4-one

Database IDs

• CAS Number: 67858-30-4
• MDL Number: MFCD00024066
• PubChem SID: 180676862
• PubChem CID: 332208

CALCULATED PROPERTIES

• Acid pKa: 15.541195
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.4943714
• LogD (pH = 7.4): 2.4943714
• Log P: 2.4943714
• Molar Refractivity: 86.3608 cm^3
• Polarizability: 32.828217 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%