N-(2-bromophenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide

• ChemBase ID: 219737
• Molecular Formular: C22H18BrNO4
• Molecular Mass: 440.28662
• Monoisotopic Mass: 439.04192006
• SMILES: c1(c2c3occ(c3c(cc2oc(=O)c1CC(=O)Nc1c(Br)cccc1)C)C)C
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)C)Nc1ccccc1Br
• InChI: InChI=1S/C22H18BrNO4/c1-11-8-17-20(21-19(11)12(2)10-27-21)13(3)14(22(26)28-17)9-18(25)24-16-7-5-4-6-15(16)23/h4-8,10H,9H2,1-3H3,(H,24,25)
• InChIKey: ZLSMDDVYYJRAHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(2-bromophenyl)-2-{3,4,9-trimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl}acetamide
• IUPAC Traditional name: N-(2-bromophenyl)-2-{3,4,9-trimethyl-7-oxofuro[2,3-f]chromen-8-yl}acetamide

Database IDs

• PubChem SID: 164275647
• PubChem CID: 4868807

CALCULATED PROPERTIES

• Acid pKa: 10.830173
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 4.99165
• LogD (pH = 7.4): 4.9914913
• Log P: 4.9916525
• Molar Refractivity: 111.2777 cm^3
• Polarizability: 42.64189 Å^3
• Polar Surface Area: 68.54 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds