9-(4-bromo-2-methylphenyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one

• ChemBase ID: 205760
• Molecular Formular: C20H18BrNO3
• Molecular Mass: 400.26582
• Monoisotopic Mass: 399.04700544
• SMILES: c12c3c(c(cc(=O)o3)CC)ccc2OCN(C1)c1c(cc(cc1)Br)C
• Canonical SMILES: CCc1cc(=O)oc2c1ccc1c2CN(CO1)c1ccc(cc1C)Br
• InChI: InChI=1S/C20H18BrNO3/c1-3-13-9-19(23)25-20-15(13)5-7-18-16(20)10-22(11-24-18)17-6-4-14(21)8-12(17)2/h4-9H,3,10-11H2,1-2H3
• InChIKey: DLPYLZFUWBUOPV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 9-(4-bromo-2-methylphenyl)-4-ethyl-2H,8H,9H,10H-chromeno[8,7-e][1,3]oxazin-2-one
• IUPAC Traditional name: 9-(4-bromo-2-methylphenyl)-4-ethyl-8H,10H-chromeno[8,7-e][1,3]oxazin-2-one

Database IDs

• PubChem SID: 164261670
• PubChem CID: 1774806

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.422919
• LogD (pH = 7.4): 5.422919
• Log P: 5.422919
• Molar Refractivity: 101.4405 cm^3
• Polarizability: 38.24216 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds