3-(2-ethoxyphenoxy)-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one

• ChemBase ID: 201023
• Molecular Formular: C22H22O5
• Molecular Mass: 366.40708
• Monoisotopic Mass: 366.1467238
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC=C(C)C)Oc1c(OCC)cccc1
• Canonical SMILES: CCOc1ccccc1Oc1coc2c(c1=O)ccc(c2)OCC=C(C)C
• InChI: InChI=1S/C22H22O5/c1-4-24-18-7-5-6-8-19(18)27-21-14-26-20-13-16(25-12-11-15(2)3)9-10-17(20)22(21)23/h5-11,13-14H,4,12H2,1-3H3
• InChIKey: BFBSOSIJENURTJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2-ethoxyphenoxy)-7-[(3-methylbut-2-en-1-yl)oxy]-4H-chromen-4-one
• IUPAC Traditional name: 3-(2-ethoxyphenoxy)-7-[(3-methylbut-2-en-1-yl)oxy]chromen-4-one

Database IDs

• PubChem SID: 164256933
• PubChem CID: 984817

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 4.62922
• LogD (pH = 7.4): 4.62922
• Log P: 4.62922
• Molar Refractivity: 104.3086 cm^3
• Polarizability: 39.875153 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds