2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid

• ChemBase ID: 194613
• Molecular Formular: C21H15BrO5
• Molecular Mass: 427.2448
• Monoisotopic Mass: 426.01028558
• SMILES: c12c(c(c(c(=O)o1)CC(=O)O)C)cc1c(c2C)occ1c1ccc(cc1)Br
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C21H15BrO5/c1-10-14-7-16-17(12-3-5-13(22)6-4-12)9-26-19(16)11(2)20(14)27-21(25)15(10)8-18(23)24/h3-7,9H,8H2,1-2H3,(H,23,24)
• InChIKey: WQRLMRYCRGTIFM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-bromophenyl)-5,9-dimethyl-7-oxo-7H-furo[3,2-g]chromen-6-yl]acetic acid
• IUPAC Traditional name: [3-(4-bromophenyl)-5,9-dimethyl-7-oxofuro[3,2-g]chromen-6-yl]acetic acid

Database IDs

• PubChem SID: 164250523
• PubChem CID: 1280448

CALCULATED PROPERTIES

• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• Acid pKa: 4.503156
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6539018
• LogD (pH = 7.4): 1.8847269
• Log P: 4.6911545
• Molar Refractivity: 103.0954 cm^3
• Polarizability: 41.521484 Å^3
• Polar Surface Area: 76.74 Å^2

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds