1,2-bis(3,4-dimethoxyphenyl)ethan-1-one

• ChemBase ID: 184346
• Molecular Formular: C18H20O5
• Molecular Mass: 316.3484
• Monoisotopic Mass: 316.13107374
• SMILES: C(=O)(c1cc(c(cc1)OC)OC)Cc1cc(c(cc1)OC)OC
• Canonical SMILES: COc1ccc(cc1OC)CC(=O)c1ccc(c(c1)OC)OC
• InChI: InChI=1S/C18H20O5/c1-20-15-7-5-12(10-17(15)22-3)9-14(19)13-6-8-16(21-2)18(11-13)23-4/h5-8,10-11H,9H2,1-4H3
• InChIKey: IBOFMJSGASGBOS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,2-bis(3,4-dimethoxyphenyl)ethan-1-one
• IUPAC Traditional name: 1,2-bis(3,4-dimethoxyphenyl)ethanone

Database IDs

• PubChem SID: 164240256
• PubChem CID: 231111

CALCULATED PROPERTIES

• Acid pKa: 16.425276
• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.734548
• LogD (pH = 7.4): 2.734548
• Log P: 2.734548
• Molar Refractivity: 87.0355 cm^3
• Polarizability: 33.732685 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds