3-(4-bromophenyl)-6-ethyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one

• ChemBase ID: 194021
• Molecular Formular: C21H17BrO3
• Molecular Mass: 397.26188
• Monoisotopic Mass: 396.0361064
• SMILES: c12c(c(c(c(=O)o1)CC)C)cc1c(c2C)occ1c1ccc(cc1)Br
• Canonical SMILES: CCc1c(=O)oc2c(c1C)cc1c(c2C)occ1c1ccc(cc1)Br
• InChI: InChI=1S/C21H17BrO3/c1-4-15-11(2)16-9-17-18(13-5-7-14(22)8-6-13)10-24-19(17)12(3)20(16)25-21(15)23/h5-10H,4H2,1-3H3
• InChIKey: ZUZDCEPGWIVAOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromophenyl)-6-ethyl-5,9-dimethyl-7H-furo[3,2-g]chromen-7-one
• IUPAC Traditional name: 3-(4-bromophenyl)-6-ethyl-5,9-dimethylfuro[3,2-g]chromen-7-one

Database IDs

• PubChem SID: 164249931
• PubChem CID: 3722506

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 6.011396
• LogD (pH = 7.4): 6.011396
• Log P: 6.011396
• Molar Refractivity: 101.43 cm^3
• Polarizability: 40.9581 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds