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

• ChemBase ID: 194265
• Molecular Formular: C20H13BrO5
• Molecular Mass: 413.21822
• Monoisotopic Mass: 411.99463552
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CC(=O)O
• Canonical SMILES: OC(=O)Cc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C20H13BrO5/c1-10-13-6-15-16(11-2-4-12(21)5-3-11)9-25-17(15)8-18(13)26-20(24)14(10)7-19(22)23/h2-6,8-9H,7H2,1H3,(H,22,23)
• InChIKey: AGHVEDXIHRKCTB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164250175
• PubChem CID: 3721372

CALCULATED PROPERTIES

• Acid pKa: 4.4018893
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0478928
• LogD (pH = 7.4): 1.2911878
• Log P: 4.177733
• Molar Refractivity: 98.0542 cm^3
• Polarizability: 39.763016 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