3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one

• ChemBase ID: 73439
• Molecular Formular: C17H18O4
• Molecular Mass: 286.32242
• Monoisotopic Mass: 286.12050906
• SMILES: O=C(c1cc(ccc1)O)CCc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1cc(CCC(=O)c2cccc(c2)O)ccc1OC
• InChI: InChI=1S/C17H18O4/c1-20-16-9-7-12(10-17(16)21-2)6-8-15(19)13-4-3-5-14(18)11-13/h3-5,7,9-11,18H,6,8H2,1-2H3
• InChIKey: FHRRNHCFBUDADJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one
• IUPAC Traditional name: 3-(3,4-dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one
• Synonyms: 3-(3,4-Dimethoxyphenyl)-1-(3-hydroxyphenyl)propan-1-one

Database IDs

• CAS Number: 178445-83-5
• MDL Number: MFCD06245367
• PubChem SID: 162038359
• PubChem CID: 2771666

CALCULATED PROPERTIES

• Acid pKa: 8.912299
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.190727
• LogD (pH = 7.4): 3.17783
• Log P: 3.190894
• Molar Refractivity: 80.691 cm^3
• Polarizability: 31.136742 Å^3
• Polar Surface Area: 55.76 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Flammable