6-chloro-7-[(2-methylprop-2-en-1-yl)oxy]-4-phenyl-2H-chromen-2-one

• ChemBase ID: 185797
• Molecular Formular: C19H15ClO3
• Molecular Mass: 326.7736
• Monoisotopic Mass: 326.07097202
• SMILES: c1(c2c(oc(=O)c1)cc(c(c2)Cl)OCC(=C)C)c1ccccc1
• Canonical SMILES: CC(=C)COc1cc2oc(=O)cc(c2cc1Cl)c1ccccc1
• InChI: InChI=1S/C19H15ClO3/c1-12(2)11-22-18-10-17-15(8-16(18)20)14(9-19(21)23-17)13-6-4-3-5-7-13/h3-10H,1,11H2,2H3
• InChIKey: OEDYAAXTQVVBDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-7-[(2-methylprop-2-en-1-yl)oxy]-4-phenyl-2H-chromen-2-one
• IUPAC Traditional name: 6-chloro-7-[(2-methylprop-2-en-1-yl)oxy]-4-phenylchromen-2-one

Database IDs

• PubChem SID: 164241707
• PubChem CID: 929145

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.6375427
• LogD (pH = 7.4): 4.6375427
• Log P: 4.6375427
• Molar Refractivity: 99.814 cm^3
• Polarizability: 34.961906 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