6,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one

• ChemBase ID: 156273
• Molecular Formular: C18H16O5
• Molecular Mass: 312.31664
• Monoisotopic Mass: 312.09977361
• SMILES: COc1ccc(cc1)c1coc2cc(c(cc2c1=O)OC)OC
• Canonical SMILES: COc1ccc(cc1)c1coc2c(c1=O)cc(c(c2)OC)OC
• InChI: InChI=1S/C18H16O5/c1-20-12-6-4-11(5-7-12)14-10-23-15-9-17(22-3)16(21-2)8-13(15)18(14)19/h4-10H,1-3H3
• InChIKey: YHXIOAVHEXKZCQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6,7-dimethoxy-3-(4-methoxyphenyl)-4H-chromen-4-one
• IUPAC Traditional name: 6,7-dimethoxy-3-(4-methoxyphenyl)chromen-4-one
• Synonyms: 4′,6,7-Trimethoxyisoflavone

Database IDs

• CAS Number: 798-61-8
• MDL Number: MFCD00016949
• Beilstein Number: 1293954
• PubChem SID: 162250411
• PubChem CID: 688655

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 2.8645546
• LogD (pH = 7.4): 2.8645546
• Log P: 2.8645546
• Molar Refractivity: 85.1298 cm^3
• Polarizability: 32.826614 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 4
• 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: ≥99.0% (TLC)
• Empirical Formula (Hill Notation): C18H16O5