1-(4-bromophenyl)-6,7-diethoxy-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 193668
• Molecular Formular: C19H19BrO4
• Molecular Mass: 391.25576
• Monoisotopic Mass: 390.04667109
• SMILES: c12c(cc(c(c2)OCC)OCC)CC(=O)OC1c1ccc(cc1)Br
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)OC2c1ccc(cc1)Br
• InChI: InChI=1S/C19H19BrO4/c1-3-22-16-9-13-10-18(21)24-19(12-5-7-14(20)8-6-12)15(13)11-17(16)23-4-2/h5-9,11,19H,3-4,10H2,1-2H3
• InChIKey: QRBIRCUOWBLVAA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-bromophenyl)-6,7-diethoxy-3,4-dihydro-1H-2-benzopyran-3-one
• IUPAC Traditional name: 1-(4-bromophenyl)-6,7-diethoxy-1,4-dihydro-2-benzopyran-3-one

Database IDs

• PubChem SID: 164249578
• PubChem CID: 3652148

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.4593816
• LogD (pH = 7.4): 4.4593816
• Log P: 4.4593816
• Molar Refractivity: 95.0185 cm^3
• Polarizability: 36.952305 Å^3
• Polar Surface Area: 44.76 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds