14-(3-fluoro-4-methoxyphenyl)-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: 188343
• Molecular Formular: C22H17FO4
• Molecular Mass: 364.3663832
• Monoisotopic Mass: 364.11108724
• SMILES: c12c(c3c(c(=O)o1)CCC3)cc1c(c2C)occ1c1cc(c(cc1)OC)F
• Canonical SMILES: COc1ccc(cc1F)c1coc2c1cc1c(c2C)oc(=O)c2c1CCC2
• InChI: InChI=1S/C22H17FO4/c1-11-20-16(9-15-13-4-3-5-14(13)22(24)27-21(11)15)17(10-26-20)12-6-7-19(25-2)18(23)8-12/h6-10H,3-5H2,1-2H3
• InChIKey: QKWQJKZRWXIIHM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 14-(3-fluoro-4-methoxyphenyl)-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-(3-fluoro-4-methoxyphenyl)-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: 164244253
• PubChem CID: 1780963

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 4.7639484
• LogD (pH = 7.4): 4.7639484
• Log P: 4.7639484
• Molar Refractivity: 98.6846 cm^3
• Polarizability: 39.74876 Å^3
• Polar Surface Area: 48.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds