1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl 4-nitrophenyl carbonate

• ChemBase ID: 173985
• Molecular Formular: C19H21NO7
• Molecular Mass: 375.37254
• Monoisotopic Mass: 375.13180202
• SMILES: c1c(ccc(c1)COCC(OC(=O)Oc1ccc(cc1)[N+](=O)[O-])(C)C)OC
• Canonical SMILES: COc1ccc(cc1)COCC(OC(=O)Oc1ccc(cc1)[N+](=O)[O-])(C)C
• InChI: InChI=1S/C19H21NO7/c1-19(2,13-25-12-14-4-8-16(24-3)9-5-14)27-18(21)26-17-10-6-15(7-11-17)20(22)23/h4-11H,12-13H2,1-3H3
• InChIKey: CZPBPKZDIHSKNY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl 4-nitrophenyl carbonate
• IUPAC Traditional name: 1-[(4-methoxyphenyl)methoxy]-2-methylpropan-2-yl 4-nitrophenyl carbonate
• Synonyms: 2-[(4-Methoxyphenyl)methoxy]-1,1-dimethylethyl-carbonic Acid 4-Nitrophenyl Ester; 2-[Methyl-1-(4-methoxyphenyl)methoxy]propyl-4'-nitrophenyl Carbonate

Database IDs

• CAS Number: 1076198-54-3
• PubChem SID: 164229895
• PubChem CID: 45039839

CALCULATED PROPERTIES

• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 4.35676
• LogD (pH = 7.4): 4.35676
• Log P: 4.35676
• Molar Refractivity: 97.315 cm^3
• Polarizability: 37.536747 Å^3
• Polar Surface Area: 99.81 Å^2
• Rotatable Bonds: 10
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Chloroform; Ethyl Acetate
• Apperance: White to Off-White Solid