2-[3-(4-bromophenyl)-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl]acetic acid

• ChemBase ID: 206358
• Molecular Formular: C21H15BrO5
• Molecular Mass: 427.2448
• Monoisotopic Mass: 426.01028558
• SMILES: c1(c2c3c(c(co3)c3ccc(cc3)Br)c(cc2oc(=O)c1CC(=O)O)C)C
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)c1occ(c1c(c2)C)c1ccc(cc1)Br
• InChI: InChI=1S/C21H15BrO5/c1-10-7-16-19(11(2)14(8-17(23)24)21(25)27-16)20-18(10)15(9-26-20)12-3-5-13(22)6-4-12/h3-7,9H,8H2,1-2H3,(H,23,24)
• InChIKey: XZCMRWJSGHHOPB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(4-bromophenyl)-4,9-dimethyl-7-oxo-7H-furo[2,3-f]chromen-8-yl]acetic acid
• IUPAC Traditional name: [3-(4-bromophenyl)-4,9-dimethyl-7-oxofuro[2,3-f]chromen-8-yl]acetic acid

Database IDs

• PubChem SID: 164262268
• PubChem CID: 1807530

CALCULATED PROPERTIES

• Acid pKa: 4.5138593
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.6635838
• LogD (pH = 7.4): 1.8934139
• Log P: 4.6911545
• Molar Refractivity: 103.0954 cm^3
• Polarizability: 41.52269 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds