6,7-diethoxy-1-phenyl-3,4-dihydro-1H-2-benzopyran-3-one

• ChemBase ID: 193870
• Molecular Formular: C19H20O4
• Molecular Mass: 312.3597
• Monoisotopic Mass: 312.13615912
• SMILES: c12c(cc(c(c2)OCC)OCC)CC(=O)OC1c1ccccc1
• Canonical SMILES: CCOc1cc2c(cc1OCC)CC(=O)OC2c1ccccc1
• InChI: InChI=1S/C19H20O4/c1-3-21-16-10-14-11-18(20)23-19(13-8-6-5-7-9-13)15(14)12-17(16)22-4-2/h5-10,12,19H,3-4,11H2,1-2H3
• InChIKey: KYWVTUZLEGHSQS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164249780
• PubChem CID: 3826402

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.690629
• LogD (pH = 7.4): 3.690629
• Log P: 3.690629
• Molar Refractivity: 87.3957 cm^3
• Polarizability: 34.18472 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