methyl 7-methoxy-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylate

• ChemBase ID: 43029
• Molecular Formular: C22H18O5
• Molecular Mass: 362.37532
• Monoisotopic Mass: 362.11542368
• SMILES: C1(Oc2c(O1)cc(C(=O)OC)cc2OC)(c1ccccc1)c1ccccc1
• Canonical SMILES: COC(=O)c1cc2OC(Oc2c(c1)OC)(c1ccccc1)c1ccccc1
• InChI: InChI=1S/C22H18O5/c1-24-18-13-15(21(23)25-2)14-19-20(18)27-22(26-19,16-9-5-3-6-10-16)17-11-7-4-8-12-17/h3-14H,1-2H3
• InChIKey: WVRUKYMJAFHADO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 7-methoxy-2,2-diphenyl-2H-1,3-benzodioxole-5-carboxylate
• IUPAC Traditional name: methyl 7-methoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate
• Synonyms: Methyl 7-methoxy-2,2-diphenyl-1,3-benzodioxole-5-carboxylate

Database IDs

• CAS Number: 102706-14-9
• MDL Number: MFCD00183318
• PubChem SID: 162047792
• PubChem CID: 5063290

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 5.3413153
• LogD (pH = 7.4): 5.3413153
• Log P: 5.3413153
• Molar Refractivity: 99.5743 cm^3
• Polarizability: 38.896503 Å^3
• Polar Surface Area: 53.99 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%