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

• ChemBase ID: 186461
• Molecular Formular: C20H13FO3
• Molecular Mass: 320.3138232
• Monoisotopic Mass: 320.0848725
• SMILES: c12c3c(oc(=O)c1CCC2)cc1c(c(co1)c1ccc(cc1)F)c3
• Canonical SMILES: Fc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1CCC2
• InChI: InChI=1S/C20H13FO3/c21-12-6-4-11(5-7-12)17-10-23-18-9-19-15(8-16(17)18)13-2-1-3-14(13)20(22)24-19/h4-10H,1-3H2
• InChIKey: OBKKWZJKOXJHOE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(4-fluorophenyl)-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)-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: 164242371
• PubChem CID: 707739

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 4.4081984
• LogD (pH = 7.4): 4.4081984
• Log P: 4.4081984
• Molar Refractivity: 87.1802 cm^3
• Polarizability: 35.473633 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