3-(4-bromo-3-methylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one

• ChemBase ID: 206999
• Molecular Formular: C23H18BrNO3
• Molecular Mass: 436.29792
• Monoisotopic Mass: 435.04700544
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(c(cc1)Br)C
• Canonical SMILES: Brc1ccc(cc1C)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C23H18BrNO3/c1-13-9-16(7-8-20(13)24)25-11-15-10-19-17-5-3-4-6-18(17)23(26)28-22(19)14(2)21(15)27-12-25/h3-10H,11-12H2,1-2H3
• InChIKey: RWSKWDHOBWMBOD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-bromo-3-methylphenyl)-12-methyl-2,3,4,10-tetrahydro-1,11-dioxa-3-azatetraphen-10-one
• IUPAC Traditional name: 3-(4-bromo-3-methylphenyl)-12-methyl-2,4-dihydro-1,11-dioxa-3-azatetraphen-10-one

Database IDs

• PubChem SID: 164262909
• PubChem CID: 1777753

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 6.3343444
• LogD (pH = 7.4): 6.3343444
• Log P: 6.3343444
• Molar Refractivity: 112.9892 cm^3
• Polarizability: 43.666492 Å^3
• Polar Surface Area: 38.77 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Classification: Derivatives & analogs of Natural Compounds