3-(4-bromophenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 195405
• Molecular Formular: C19H13BrO3
• Molecular Mass: 369.20872
• Monoisotopic Mass: 368.00480628
• SMILES: c12c(c(cc(=O)o2)C)cc2c(c1C)occ2c1ccc(cc1)Br
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(C)cc(=O)oc1c2C
• InChI: InChI=1S/C19H13BrO3/c1-10-7-17(21)23-19-11(2)18-15(8-14(10)19)16(9-22-18)12-3-5-13(20)6-4-12/h3-9H,1-2H3
• InChIKey: KLGASFBQRCQNCE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164251315
• PubChem CID: 1748889

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.171277
• LogD (pH = 7.4): 5.171277
• Log P: 5.171277
• Molar Refractivity: 92.4719 cm^3
• Polarizability: 37.280056 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds