5-(4-bromophenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.02,6.012,16]hexadeca-1,4,6,8,12(16)-pentaen-11-one

• ChemBase ID: 192401
• Molecular Formular: C21H15BrO3
• Molecular Mass: 395.246
• Monoisotopic Mass: 394.02045634
• SMILES: c12c3c(c(=O)oc2cc(c2c1occ2c1ccc(cc1)Br)C)CCC3
• Canonical SMILES: Brc1ccc(cc1)c1coc2c1c(C)cc1c2c2CCCc2c(=O)o1
• InChI: InChI=1S/C21H15BrO3/c1-11-9-17-19(14-3-2-4-15(14)21(23)25-17)20-18(11)16(10-24-20)12-5-7-13(22)8-6-12/h5-10H,2-4H2,1H3
• InChIKey: UNQXDVKWYZAVKP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(4-bromophenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one
• IUPAC Traditional name: 5-(4-bromophenyl)-7-methyl-3,10-dioxatetracyclo[7.7.0.0^2,^6.0^1^2,^1^6]hexadeca-1,4,6,8,12(16)-pentaen-11-one

Database IDs

• PubChem SID: 164248311
• PubChem CID: 1776517

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 5.5476704
• LogD (pH = 7.4): 5.5476704
• Log P: 5.5476704
• Molar Refractivity: 99.6278 cm^3
• Polarizability: 40.234257 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