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

• ChemBase ID: 192403
• Molecular Formular: C21H15BrO3
• Molecular Mass: 395.246
• Monoisotopic Mass: 394.02045634
• SMILES: c12c3c(oc(=O)c1CCCC2)cc1c(c(co1)c1ccc(cc1)Br)c3
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1cc1c(c2)oc(=O)c2c1CCCC2
• InChI: InChI=1S/C21H15BrO3/c22-13-7-5-12(6-8-13)18-11-24-19-10-20-16(9-17(18)19)14-3-1-2-4-15(14)21(23)25-20/h5-11H,1-4H2
• InChIKey: QKOQDIWTUMYITQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 15-(4-bromophenyl)-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-bromophenyl)-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: 164248313
• PubChem CID: 1776519

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.4788175
• LogD (pH = 7.4): 5.4788175
• Log P: 5.4788175
• Molar Refractivity: 99.1876 cm^3
• Polarizability: 40.30887 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