(3E)-3-[(4-bromophenyl)methylidene]-8-methoxy-2-oxatricyclo[7.3.1.05,13]trideca-1(12),5,7,9(13),10-pentaen-4-one

• ChemBase ID: 190592
• Molecular Formular: C20H13BrO3
• Molecular Mass: 381.21942
• Monoisotopic Mass: 380.00480628
• SMILES: c\1(=C/c2ccc(Br)cc2)/c(=O)c2c3c(o1)cccc3c(cc2)OC
• Canonical SMILES: COc1ccc2c3c1cccc3o/c(=C/c1ccc(cc1)Br)/c2=O
• InChI: InChI=1S/C20H13BrO3/c1-23-16-10-9-15-19-14(16)3-2-4-17(19)24-18(20(15)22)11-12-5-7-13(21)8-6-12/h2-11H,1H3/b18-11+
• InChIKey: LEIZNDSAXDVFPT-WOJGMQOQSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3E)-3-[(4-bromophenyl)methylidene]-8-methoxy-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one
• IUPAC Traditional name: (3E)-3-[(4-bromophenyl)methylidene]-8-methoxy-2-oxatricyclo[7.3.1.0^5,^1^3]trideca-1(12),5,7,9(13),10-pentaen-4-one

Database IDs

• PubChem SID: 164246502
• PubChem CID: 1580888

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.0746655
• LogD (pH = 7.4): 5.0746655
• Log P: 5.0746655
• Molar Refractivity: 97.5825 cm^3
• Polarizability: 37.959595 Å^3
• Polar Surface Area: 35.53 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds