14-(3-fluoro-4-methoxyphenyl)-13-phenyl-8,12-dioxatetracyclo[7.7.0.02,6.011,15]hexadeca-1(9),2(6),10,13,15-pentaen-7-one

• ChemBase ID: 188074
• Molecular Formular: C27H19FO4
• Molecular Mass: 426.4357632
• Monoisotopic Mass: 426.12673731
• SMILES: c1(c(c2c(o1)cc1c(c3c(c(=O)o1)CCC3)c2)c1cc(c(cc1)OC)F)c1ccccc1
• Canonical SMILES: COc1ccc(cc1F)c1c(oc2c1cc1c(c2)oc(=O)c2c1CCC2)c1ccccc1
• InChI: InChI=1S/C27H19FO4/c1-30-22-11-10-16(12-21(22)28)25-20-13-19-17-8-5-9-18(17)27(29)32-23(19)14-24(20)31-26(25)15-6-3-2-4-7-15/h2-4,6-7,10-14H,5,8-9H2,1H3
• InChIKey: ASDNJHPQGKGOHE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(3-fluoro-4-methoxyphenyl)-13-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2(6),10,13,15-pentaen-7-one
• IUPAC Traditional name: 14-(3-fluoro-4-methoxyphenyl)-13-phenyl-8,12-dioxatetracyclo[7.7.0.0^2,^6.0^1^1,^1^5]hexadeca-1(9),2(6),10,13,15-pentaen-7-one

Database IDs

• PubChem SID: 164243984
• PubChem CID: 1774095

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 5.8177533
• LogD (pH = 7.4): 5.8177533
• Log P: 5.8177533
• Molar Refractivity: 118.6571 cm^3
• Polarizability: 48.984005 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds