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

• ChemBase ID: 187932
• Molecular Formular: C21H20O3
• Molecular Mass: 320.3817
• Monoisotopic Mass: 320.1412445
• SMILES: c1(c2c(oc(=O)c1)cc(cc2)C)c1c(OCC=C(C)C)cccc1
• Canonical SMILES: CC(=CCOc1ccccc1c1cc(=O)oc2c1ccc(c2)C)C
• InChI: InChI=1S/C21H20O3/c1-14(2)10-11-23-19-7-5-4-6-16(19)18-13-21(22)24-20-12-15(3)8-9-17(18)20/h4-10,12-13H,11H2,1-3H3
• InChIKey: PHQDMFBEGZFYQB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164243842
• PubChem CID: 933630

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.933554
• LogD (pH = 7.4): 4.933554
• Log P: 4.933554
• Molar Refractivity: 105.7239 cm^3
• Polarizability: 36.705215 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