7,8-dimethyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one

• ChemBase ID: 119308
• Molecular Formular: C17H16O2
• Molecular Mass: 252.30774
• Monoisotopic Mass: 252.11502975
• SMILES: c12c(C(CC(=O)O1)c1ccccc1)ccc(c2C)C
• Canonical SMILES: O=C1CC(c2ccccc2)c2c(O1)c(C)c(cc2)C
• InChI: InChI=1S/C17H16O2/c1-11-8-9-14-15(13-6-4-3-5-7-13)10-16(18)19-17(14)12(11)2/h3-9,15H,10H2,1-2H3
• InChIKey: OCOQOKDTOOUSDB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 7,8-dimethyl-4-phenyl-3,4-dihydro-2H-1-benzopyran-2-one
• IUPAC Traditional name: 7,8-dimethyl-4-phenyl-3,4-dihydro-1-benzopyran-2-one
• Synonyms: 7,8-dimethyl-4-phenylchroman-2-one

Database IDs

• PubChem SID: 162107490
• PubChem CID: 2850142

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.333835
• LogD (pH = 7.4): 4.333835
• Log P: 4.333835
• Molar Refractivity: 75.1813 cm^3
• Polarizability: 28.99944 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