4-methyl-3-[(3-methylbut-2-en-1-yl)oxy]-6H-benzo[c]chromen-6-one

• ChemBase ID: 187302
• Molecular Formular: C19H18O3
• Molecular Mass: 294.34442
• Monoisotopic Mass: 294.12559444
• SMILES: c12oc(=O)c3c(c1ccc(c2C)OCC=C(C)C)cccc3
• Canonical SMILES: CC(=CCOc1ccc2c(c1C)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C19H18O3/c1-12(2)10-11-21-17-9-8-15-14-6-4-5-7-16(14)19(20)22-18(15)13(17)3/h4-10H,11H2,1-3H3
• InChIKey: YTCREJZRKBSEGR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-[(3-methylbut-2-en-1-yl)oxy]-6H-benzo[c]chromen-6-one
• IUPAC Traditional name: 4-methyl-3-[(3-methylbut-2-en-1-yl)oxy]benzo[c]chromen-6-one

Database IDs

• PubChem SID: 164243212
• PubChem CID: 854115

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6423235
• LogD (pH = 7.4): 4.6423235
• Log P: 4.6423235
• Molar Refractivity: 87.5617 cm^3
• Polarizability: 34.550602 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds