3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one

• ChemBase ID: 193653
• Molecular Formular: C29H26O5
• Molecular Mass: 454.51374
• Monoisotopic Mass: 454.17802393
• SMILES: c1(c(=O)c2c(oc1C)cc(c(c2)CC)OC/C=C/c1ccccc1)c1cc2c(OCCO2)cc1
• Canonical SMILES: CCc1cc2c(cc1OC/C=C/c1ccccc1)oc(c(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C29H26O5/c1-3-21-16-23-26(18-25(21)31-13-7-10-20-8-5-4-6-9-20)34-19(2)28(29(23)30)22-11-12-24-27(17-22)33-15-14-32-24/h4-12,16-18H,3,13-15H2,1-2H3/b10-7+
• InChIKey: COCMCNBBOOUGPC-JXMROGBWSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-6-ethyl-2-methyl-7-{[(2E)-3-phenylprop-2-en-1-yl]oxy}chromen-4-one

Database IDs

• PubChem SID: 164249563
• PubChem CID: 1594890

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 6.1874814
• LogD (pH = 7.4): 6.1874814
• Log P: 6.1874814
• Molar Refractivity: 133.5533 cm^3
• Polarizability: 50.65206 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds