2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate

• ChemBase ID: 127875
• Molecular Formular: C44H59N7O5
• Molecular Mass: 765.98316
• Monoisotopic Mass: 765.45776802
• SMILES: O=C(OCC(CC)CCCC)c1ccc(cc1)Nc1nc(nc(n1)Nc1ccc(C(=O)OCC(CC)CCCC)cc1)Nc1ccc(C(=O)NC(C)(C)C)cc1
• Canonical SMILES: CCCCC(COC(=O)c1ccc(cc1)Nc1nc(Nc2ccc(cc2)C(=O)OCC(CCCC)CC)nc(n1)Nc1ccc(cc1)C(=O)NC(C)(C)C)CC
• InChI: InChI=1S/C44H59N7O5/c1-8-12-14-30(10-3)28-55-39(53)33-18-24-36(25-19-33)46-42-48-41(45-35-22-16-32(17-23-35)38(52)51-44(5,6)7)49-43(50-42)47-37-26-20-34(21-27-37)40(54)56-29-31(11-4)15-13-9-2/h16-27,30-31H,8-15,28-29H2,1-7H3,(H,51,52)(H3,45,46,47,48,49,50)
• InChIKey: OSCJHTSDLYVCQC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-ethylhexyl 4-[(4-{[4-(tert-butylcarbamoyl)phenyl]amino}-6-[(4-{[(2-ethylhexyl)oxy]carbonyl}phenyl)amino]-1,3,5-triazin-2-yl)amino]benzoate
• IUPAC Traditional name: iscotrizinol
• Synonyms: Diethylhexyl butamido triazone (INCI); Uvasorb HEB (trade name); Iscotrizinol

Database IDs

• CAS Number: 154702-15-5
• PubChem SID: 162222192
• PubChem CID: 9810816
• Chemspider ID: 7986571
• Unique Ingredient Identifier: 2UTZ0QC864
• Wikipedia Title: Iscotrizinol

CALCULATED PROPERTIES

• Acid pKa: 11.35071
• H Acceptors: 9
• H Donor: 4
• LogD (pH = 5.5): 12.3197775
• LogD (pH = 7.4): 12.3912115
• Log P: 12.392253
• Molar Refractivity: 223.9459 cm^3
• Polarizability: 84.65248 Å^3
• Polar Surface Area: 156.46 Å^2
• Rotatable Bonds: 24
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Safety Statements: R