3-(4-ethoxyphenoxy)-2-methyl-7-[(3-phenoxyphenyl)methoxy]-4H-chromen-4-one

• ChemBase ID: 180748
• Molecular Formular: C31H26O6
• Molecular Mass: 494.53454
• Monoisotopic Mass: 494.17293855
• SMILES: c1(c(=O)c2c(oc1C)cc(OCc1cc(Oc3ccccc3)ccc1)cc2)Oc1ccc(cc1)OCC
• Canonical SMILES: CCOc1ccc(cc1)Oc1c(C)oc2c(c1=O)ccc(c2)OCc1cccc(c1)Oc1ccccc1
• InChI: InChI=1S/C31H26O6/c1-3-33-23-12-14-25(15-13-23)37-31-21(2)35-29-19-26(16-17-28(29)30(31)32)34-20-22-8-7-11-27(18-22)36-24-9-5-4-6-10-24/h4-19H,3,20H2,1-2H3
• InChIKey: ZMGSWDLFFAGPGH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-ethoxyphenoxy)-2-methyl-7-[(3-phenoxyphenyl)methoxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(4-ethoxyphenoxy)-2-methyl-7-[(3-phenoxyphenyl)methoxy]chromen-4-one

Database IDs

• PubChem SID: 164236658
• PubChem CID: 1747579

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.694807
• LogD (pH = 7.4): 6.694807
• Log P: 6.694807
• Molar Refractivity: 141.8629 cm^3
• Polarizability: 54.508827 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds