6-[4-(4-bromophenyl)-10-methoxy-8-oxa-5,6-diazatricyclo[7.4.0.02,6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

• ChemBase ID: 191311
• Molecular Formular: C26H23BrN2O6
• Molecular Mass: 539.37462
• Monoisotopic Mass: 538.07394847
• SMILES: N12C(c3c(c(c(cc3)OC)OC)C(=O)O)Oc3c(C2CC(=N1)c1ccc(cc1)Br)cccc3OC
• Canonical SMILES: COc1cccc2c1OC(N1C2CC(=N1)c1ccc(cc1)Br)c1ccc(c(c1C(=O)O)OC)OC
• InChI: InChI=1S/C26H23BrN2O6/c1-32-20-6-4-5-16-19-13-18(14-7-9-15(27)10-8-14)28-29(19)25(35-23(16)20)17-11-12-21(33-2)24(34-3)22(17)26(30)31/h4-12,19,25H,13H2,1-3H3,(H,30,31)
• InChIKey: BLYUPMGEIUBVAD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-[4-(4-bromophenyl)-10-methoxy-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid
• IUPAC Traditional name: 6-[4-(4-bromophenyl)-10-methoxy-8-oxa-5,6-diazatricyclo[7.4.0.0^2,^6]trideca-1(9),4,10,12-tetraen-7-yl]-2,3-dimethoxybenzoic acid

Database IDs

• PubChem SID: 164247221
• PubChem CID: 3767166

CALCULATED PROPERTIES

• Acid pKa: 3.055822
• H Acceptors: 8
• H Donor: 1
• LogD (pH = 5.5): 2.325741
• LogD (pH = 7.4): 1.3325938
• Log P: 4.431763
• Molar Refractivity: 132.1474 cm^3
• Polarizability: 50.92865 Å^3
• Polar Surface Area: 89.82 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Description: Isomers (1:1)
• Classification: Derivatives & analogs of Natural Compounds