6-bromo-3-[(2E)-3-phenylprop-2-enoyl]-2H-chromen-2-one

• ChemBase ID: 181469
• Molecular Formular: C18H11BrO3
• Molecular Mass: 355.18214
• Monoisotopic Mass: 353.98915621
• SMILES: c1(c(=O)oc2c(c1)cc(cc2)Br)C(=O)/C=C/c1ccccc1
• Canonical SMILES: Brc1ccc2c(c1)cc(c(=O)o2)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C18H11BrO3/c19-14-7-9-17-13(10-14)11-15(18(21)22-17)16(20)8-6-12-4-2-1-3-5-12/h1-11H/b8-6+
• InChIKey: HMEIKRHCVLVHEA-SOFGYWHQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-bromo-3-[(2E)-3-phenylprop-2-enoyl]-2H-chromen-2-one
• IUPAC Traditional name: 6-bromo-3-[(2E)-3-phenylprop-2-enoyl]chromen-2-one

Database IDs

• PubChem SID: 164237379
• PubChem CID: 5907764

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.828413
• LogD (pH = 7.4): 4.828413
• Log P: 4.828413
• Molar Refractivity: 89.213 cm^3
• Polarizability: 33.44274 Å^3
• Polar Surface Area: 43.37 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds