15-(4-fluorophenyl)-11-methyl-9,13-dioxatetracyclo[8.7.0.02,7.012,16]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

• ChemBase ID: 186588
• Molecular Formular: C22H17FO3
• Molecular Mass: 348.3669832
• Monoisotopic Mass: 348.11617262
• SMILES: c12c(c3c(c(=O)o1)CCCC3)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C22H17FO3/c1-12-20-18(19(11-25-20)13-6-8-14(23)9-7-13)10-17-15-4-2-3-5-16(15)22(24)26-21(12)17/h6-11H,2-5H2,1H3
• InChIKey: XYFQMYZPNLLBOB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-fluorophenyl)-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one
• IUPAC Traditional name: 15-(4-fluorophenyl)-11-methyl-9,13-dioxatetracyclo[8.7.0.0^2,^7.0^1^2,^1^6]heptadeca-1(17),2(7),10,12(16),14-pentaen-8-one

Database IDs

• PubChem SID: 164242498
• PubChem CID: 707752

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.366188
• LogD (pH = 7.4): 5.366188
• Log P: 5.366188
• Molar Refractivity: 96.8224 cm^3
• Polarizability: 39.084496 Å^3
• Polar Surface Area: 39.44 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds