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

• ChemBase ID: 194767
• Molecular Formular: C20H18O3
• Molecular Mass: 306.35512
• Monoisotopic Mass: 306.12559444
• SMILES: c1(c(=O)c2c(oc1)cc(cc2)OCC=C(C)C)c1ccccc1
• Canonical SMILES: CC(=CCOc1ccc2c(c1)occ(c2=O)c1ccccc1)C
• InChI: InChI=1S/C20H18O3/c1-14(2)10-11-22-16-8-9-17-19(12-16)23-13-18(20(17)21)15-6-4-3-5-7-15/h3-10,12-13H,11H2,1-2H3
• InChIKey: ZCISSROMIKZIAC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250677
• PubChem CID: 906925

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.541143
• LogD (pH = 7.4): 4.541143
• Log P: 4.541143
• Molar Refractivity: 91.3216 cm^3
• Polarizability: 34.922466 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds