6-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}hexanoic acid

• ChemBase ID: 210465
• Molecular Formular: C26H24BrNO6
• Molecular Mass: 526.37586
• Monoisotopic Mass: 525.07869949
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NCCCCCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)NCCCCCC(=O)O
• InChI: InChI=1S/C26H24BrNO6/c1-15-18-11-20-21(16-6-8-17(27)9-7-16)14-33-22(20)13-23(18)34-26(32)19(15)12-24(29)28-10-4-2-3-5-25(30)31/h6-9,11,13-14H,2-5,10,12H2,1H3,(H,28,29)(H,30,31)
• InChIKey: XPALLFOGSSWDNK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-{2-[3-(4-bromophenyl)-5-methyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetamido}hexanoic acid
• IUPAC Traditional name: 6-{2-[3-(4-bromophenyl)-5-methyl-7-oxofuro[3,2-g]chromen-6-yl]acetamido}hexanoic acid

Database IDs

• PubChem SID: 164266375
• PubChem CID: 1792342

CALCULATED PROPERTIES

• Acid pKa: 4.5326753
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 3.4766579
• LogD (pH = 7.4): 1.7048872
• Log P: 4.487261
• Molar Refractivity: 129.5141 cm^3
• Polarizability: 52.0254 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 9
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds