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

• ChemBase ID: 203955
• Molecular Formular: C22H16BrNO3
• Molecular Mass: 422.27134
• Monoisotopic Mass: 421.03135538
• SMILES: c12c(c3c(c(=O)o1)cccc3)cc1c(c2C)OCN(C1)c1cc(Br)ccc1
• Canonical SMILES: Brc1cccc(c1)N1COc2c(C1)cc1c(c2C)oc(=O)c2c1cccc2
• InChI: InChI=1S/C22H16BrNO3/c1-13-20-14(11-24(12-26-20)16-6-4-5-15(23)10-16)9-19-17-7-2-3-8-18(17)22(25)27-21(13)19/h2-10H,11-12H2,1H3
• InChIKey: YMPMQRYKDKHUOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• PubChem SID: 164259865
• PubChem CID: 1767332

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 5.8209233
• LogD (pH = 7.4): 5.8209233
• Log P: 5.8209233
• Molar Refractivity: 107.948 cm^3
• Polarizability: 41.904846 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