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

• ChemBase ID: 193611
• Molecular Formular: C19H19ClO4
• Molecular Mass: 346.80476
• Monoisotopic Mass: 346.09718677
• SMILES: c12c(cc(c(c2)OCC)OCC)CC(=O)OC1c1ccc(cc1)Cl
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)OC2c1ccc(cc1)Cl
• InChI: InChI=1S/C19H19ClO4/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: FBZKRLMXKDYDIW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249521
• PubChem CID: 5135592

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 4.294674
• LogD (pH = 7.4): 4.294674
• Log P: 4.294674
• Molar Refractivity: 92.2005 cm^3
• Polarizability: 36.06147 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