2-methyl-5-[4-(2-{4-[(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-2,3-dihydro-1H-isoindole-1,3-dione

• ChemBase ID: 138865
• Molecular Formular: C33H26N2O6
• Molecular Mass: 546.56934
• Monoisotopic Mass: 546.17908656
• SMILES: CC(C)(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C)c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C
• Canonical SMILES: CN1C(=O)c2c(C1=O)cc(cc2)Oc1ccc(cc1)C(c1ccc(cc1)Oc1ccc2c(c1)C(=O)N(C2=O)C)(C)C
• InChI: InChI=1S/C33H26N2O6/c1-33(2,19-5-9-21(10-6-19)40-23-13-15-25-27(17-23)31(38)34(3)29(25)36)20-7-11-22(12-8-20)41-24-14-16-26-28(18-24)32(39)35(4)30(26)37/h5-18H,1-4H3
• InChIKey: QXYUOZCGMWHVJB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-methyl-5-[4-(2-{4-[(2-methyl-1,3-dioxo-2,3-dihydro-1H-isoindol-5-yl)oxy]phenyl}propan-2-yl)phenoxy]-2,3-dihydro-1H-isoindole-1,3-dione
• IUPAC Traditional name: 2-methyl-5-[4-(2-{4-[(2-methyl-1,3-dioxoisoindol-5-yl)oxy]phenyl}propan-2-yl)phenoxy]isoindole-1,3-dione
• Synonyms: 4,4′-(4,4′-Isopropylidenediphenoxy)bis(N-methylphthalimide); 2,2-双[4-(N-甲基酞酰亚胺-4-氧)苯基]丙烷

Database IDs

• CAS Number: 54395-52-7
• EC Number: 259-143-4
• MDL Number: MFCD00227944
• PubChem SID: 162233116
• PubChem CID: 108586

CALCULATED PROPERTIES

• LogD (pH = 7.4): 5.540387
• Log P: 5.540387
• Molar Refractivity: 164.1019 cm^3
• Polarizability: 57.30803 Å^3
• Polar Surface Area: 93.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: false
• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.540387

PROPERTIES

Safety Information

• European Hazard Symbols: Harmful (Xn)
• German water hazard class: 3
• Risk Statements: 20/22-36/37-42
• Safety Statements: 22-26-36
• GHS Pictograms: GHS07; GHS08
• GHS Signal Word: Danger
• GHS Hazard statements: H302-H319-H332-H334-H335
• GHS Precautionary statements: P261-P305 + P351 + P338-P342 + P311
• Personal Protective Equipment: dust mask type N95 (US), Eyeshields, Faceshields, Gloves

Product Information

• Purity: 90%
• Empirical Formula (Hill Notation): C33H26N2O6