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

• ChemBase ID: 208628
• Molecular Formular: C22H16BrNO6
• Molecular Mass: 470.26954
• Monoisotopic Mass: 469.01609924
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)NCC(=O)O
• Canonical SMILES: O=C(Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br)NCC(=O)O
• InChI: InChI=1S/C22H16BrNO6/c1-11-14-6-16-17(12-2-4-13(23)5-3-12)10-29-18(16)8-19(14)30-22(28)15(11)7-20(25)24-9-21(26)27/h2-6,8,10H,7,9H2,1H3,(H,24,25)(H,26,27)
• InChIKey: KXTNNBHRHWHLGG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164264538
• PubChem CID: 1784837

CALCULATED PROPERTIES

• Acid pKa: 3.2742028
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 0.8651407
• LogD (pH = 7.4): -0.35898826
• Log P: 3.0724497
• Molar Refractivity: 110.8577 cm^3
• Polarizability: 44.699867 Å^3
• Polar Surface Area: 105.84 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds