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

• ChemBase ID: 192862
• Molecular Formular: C21H15BrO5
• Molecular Mass: 427.2448
• Monoisotopic Mass: 426.01028558
• SMILES: c1(c(c2c(oc1=O)cc1c(c(co1)c1ccc(cc1)Br)c2)C)CCC(=O)O
• Canonical SMILES: OC(=O)CCc1c(=O)oc2c(c1C)cc1c(c2)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C21H15BrO5/c1-11-14(6-7-20(23)24)21(25)27-19-9-18-16(8-15(11)19)17(10-26-18)12-2-4-13(22)5-3-12/h2-5,8-10H,6-7H2,1H3,(H,23,24)
• InChIKey: QCLNXCSEPQKIPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164248772
• PubChem CID: 1784592

CALCULATED PROPERTIES

• Acid pKa: 4.5435066
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.621435
• LogD (pH = 7.4): 1.8488278
• Log P: 4.6223016
• Molar Refractivity: 102.6552 cm^3
• Polarizability: 41.59569 Å^3
• Polar Surface Area: 76.74 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds