16-(4-fluorophenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.02,8.013,17]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

• ChemBase ID: 197481
• Molecular Formular: C23H19FO3
• Molecular Mass: 362.3935632
• Monoisotopic Mass: 362.13182269
• SMILES: c12c(c3c(c(=O)o1)CCCCC3)cc1c(c2C)occ1c1ccc(cc1)F
• Canonical SMILES: Fc1ccc(cc1)c1coc2c1cc1c(c2C)oc(=O)c2c1CCCCC2
• InChI: InChI=1S/C23H19FO3/c1-13-21-19(20(12-26-21)14-7-9-15(24)10-8-14)11-18-16-5-3-2-4-6-17(16)23(25)27-22(13)18/h7-12H,2-6H2,1H3
• InChIKey: ICCZCGYXKVQPEF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 16-(4-fluorophenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one
• IUPAC Traditional name: 16-(4-fluorophenyl)-12-methyl-10,14-dioxatetracyclo[9.7.0.0^2,^8.0^1^3,^1^7]octadeca-1(18),2(8),11,13(17),15-pentaen-9-one

Database IDs

• PubChem SID: 164253391
• PubChem CID: 1751176

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.8107567
• LogD (pH = 7.4): 5.8107567
• Log P: 5.8107567
• Molar Refractivity: 101.4234 cm^3
• Polarizability: 40.9293 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