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

• ChemBase ID: 43028
• Molecular Formular: C27H19NO7
• Molecular Mass: 469.44226
• Monoisotopic Mass: 469.11615195
• SMILES: c1(ccccc1)C1(c2ccccc2)Oc2c(O1)cc(C(=O)Oc1cccc(c1)[N+](=O)[O-])cc2OC
• Canonical SMILES: COc1cc(cc2c1OC(O2)(c1ccccc1)c1ccccc1)C(=O)Oc1cccc(c1)[N+](=O)[O-]
• InChI: InChI=1S/C27H19NO7/c1-32-23-15-18(26(29)33-22-14-8-13-21(17-22)28(30)31)16-24-25(23)35-27(34-24,19-9-4-2-5-10-19)20-11-6-3-7-12-20/h2-17H,1H3
• InChIKey: GTHRBSBYHVVDIA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08056697
• PubChem SID: 162047791
• PubChem CID: 18526070

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 6.939258
• LogD (pH = 7.4): 6.939258
• Log P: 6.939258
• Molar Refractivity: 126.6766 cm^3
• Polarizability: 48.501312 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 7
• Lipinski's Rule of Five: false

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%