3-(4-bromo-2-methylphenyl)-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one

• ChemBase ID: 206763
• Molecular Formular: C23H24BrNO3
• Molecular Mass: 442.34556
• Monoisotopic Mass: 441.09395563
• SMILES: c12c(c(cc(=O)o2)CCCC)cc2c(c1C)OCN(c1c(cc(cc1)Br)C)C2
• Canonical SMILES: CCCCc1cc(=O)oc2c1cc1CN(COc1c2C)c1ccc(cc1C)Br
• InChI: InChI=1S/C23H24BrNO3/c1-4-5-6-16-11-21(26)28-23-15(3)22-17(10-19(16)23)12-25(13-27-22)20-8-7-18(24)9-14(20)2/h7-11H,4-6,12-13H2,1-3H3
• InChIKey: YKIOGWMNYPKBQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-2-methylphenyl)-6-butyl-10-methyl-2H,3H,4H,8H-chromeno[6,7-e][1,3]oxazin-8-one
• IUPAC Traditional name: 3-(4-bromo-2-methylphenyl)-6-butyl-10-methyl-2H,4H-chromeno[6,7-e][1,3]oxazin-8-one

Database IDs

• PubChem SID: 164262673
• PubChem CID: 1777134

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.825477
• LogD (pH = 7.4): 6.825477
• Log P: 6.825477
• Molar Refractivity: 115.6837 cm^3
• Polarizability: 43.662296 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds