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

• ChemBase ID: 184373
• Molecular Formular: C18H16O3
• Molecular Mass: 280.31784
• Monoisotopic Mass: 280.10994437
• SMILES: c1(=O)oc2c(c3c1cccc3)ccc(c2)OCC=C(C)C
• Canonical SMILES: CC(=CCOc1ccc2c(c1)oc(=O)c1c2cccc1)C
• InChI: InChI=1S/C18H16O3/c1-12(2)9-10-20-13-7-8-15-14-5-3-4-6-16(14)18(19)21-17(15)11-13/h3-9,11H,10H2,1-2H3
• InChIKey: IPOPAICMPANOSH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164240283
• PubChem CID: 854574

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.1289024
• LogD (pH = 7.4): 4.1289024
• Log P: 4.1289024
• Molar Refractivity: 82.5205 cm^3
• Polarizability: 32.782433 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