2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-phenoxy-4H-chromen-4-one

• ChemBase ID: 184184
• Molecular Formular: C20H18O4
• Molecular Mass: 322.35452
• Monoisotopic Mass: 322.12050906
• SMILES: c1(c(=O)c2c(oc1C)cc(OCC(=C)C)cc2)Oc1ccccc1
• Canonical SMILES: CC(=C)COc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C
• InChI: InChI=1S/C20H18O4/c1-13(2)12-22-16-9-10-17-18(11-16)23-14(3)20(19(17)21)24-15-7-5-4-6-8-15/h4-11H,1,12H2,2-3H3
• InChIKey: KRSNMLUQSXAFPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-phenoxy-4H-chromen-4-one
• IUPAC Traditional name: 2-methyl-7-[(2-methylprop-2-en-1-yl)oxy]-3-phenoxychromen-4-one

Database IDs

• PubChem SID: 164240094
• PubChem CID: 801822

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.245521
• LogD (pH = 7.4): 4.245521
• Log P: 4.245521
• Molar Refractivity: 93.2424 cm^3
• Polarizability: 35.514965 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds