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

• ChemBase ID: 119598
• Molecular Formular: C21H20O4
• Molecular Mass: 336.3811
• Monoisotopic Mass: 336.13615912
• SMILES: c1(c(=O)c2c(oc1C)cc(cc2)OCC=C(C)C)Oc1ccccc1
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(c(c2=O)Oc1ccccc1)C)C
• InChI: InChI=1S/C21H20O4/c1-14(2)11-12-23-17-9-10-18-19(13-17)24-15(3)21(20(18)22)25-16-7-5-4-6-8-16/h4-11,13H,12H2,1-3H3
• InChIKey: RWFXNLCGHPQDON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 162107688
• PubChem CID: 802785

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 4.6321564
• LogD (pH = 7.4): 4.6321564
• Log P: 4.6321564
• Molar Refractivity: 98.9159 cm^3
• Polarizability: 37.357826 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