5-methyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one

• ChemBase ID: 183862
• Molecular Formular: C16H14O2
• Molecular Mass: 238.28116
• Monoisotopic Mass: 238.09937969
• SMILES: C1(c2c(OC(=O)C1)cccc2C)c1ccccc1
• Canonical SMILES: O=C1Oc2cccc(c2C(C1)c1ccccc1)C
• InChI: InChI=1S/C16H14O2/c1-11-6-5-9-14-16(11)13(10-15(17)18-14)12-7-3-2-4-8-12/h2-9,13H,10H2,1H3
• InChIKey: LTYWCOMYZLHLPE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: 5-methyl-4-phenyl-3,4-dihydro-1-benzopyran-2-one

Database IDs

• PubChem SID: 164239772
• PubChem CID: 3475810

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 3.8204138
• LogD (pH = 7.4): 3.8204138
• Log P: 3.8204138
• Molar Refractivity: 70.1401 cm^3
• Polarizability: 27.232573 Å^3
• Polar Surface Area: 26.3 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds