3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(propan-2-yloxy)-4H-chromen-4-one

• ChemBase ID: 185135
• Molecular Formular: C20H18O5
• Molecular Mass: 338.35392
• Monoisotopic Mass: 338.11542368
• SMILES: c1(c(=O)c2c(oc1)cc(OC(C)C)cc2)c1cc2c(OCCO2)cc1
• Canonical SMILES: CC(Oc1ccc2c(c1)occ(c2=O)c1ccc2c(c1)OCCO2)C
• InChI: InChI=1S/C20H18O5/c1-12(2)25-14-4-5-15-18(10-14)24-11-16(20(15)21)13-3-6-17-19(9-13)23-8-7-22-17/h3-6,9-12H,7-8H2,1-2H3
• InChIKey: JECFKUXVMBBLQZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-(propan-2-yloxy)-4H-chromen-4-one
• IUPAC Traditional name: 3-(2,3-dihydro-1,4-benzodioxin-6-yl)-7-isopropoxychromen-4-one

Database IDs

• PubChem SID: 164241045
• PubChem CID: 746743

CALCULATED PROPERTIES

• H Acceptors: 5
• H Donor: 0
• LogD (pH = 5.5): 3.4664125
• LogD (pH = 7.4): 3.4664125
• Log P: 3.4664125
• Molar Refractivity: 92.3282 cm^3
• Polarizability: 35.779316 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds