14-(4-fluorophenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

• ChemBase ID: 186938
• Molecular Formular: C21H15FO3
• Molecular Mass: 334.3404032
• Monoisotopic Mass: 334.10052256
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C21H15FO3/c1-11-19-17(18(10-24-19)12-5-7-13(22)8-6-12)9-16-14-3-2-4-15(14)21(23)25-20(11)16/h5-10H,2-4H2,1H3
• InChIKey: GLWSKFMLMOYXFS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-fluorophenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one
• IUPAC Traditional name: 14-(4-fluorophenyl)-10-methyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(16),2(6),9,11(15),13-pentaen-7-one

Database IDs

• PubChem SID: 164242848
• PubChem CID: 707741

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.9216194
• LogD (pH = 7.4): 4.9216194
• Log P: 4.9216194
• Molar Refractivity: 92.2214 cm^3
• Polarizability: 37.239895 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds