1,4-dimethyl 2-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-nitroethyl}butanedioate

• ChemBase ID: 60156
• Molecular Formular: C20H27NO8
• Molecular Mass: 409.43028
• Monoisotopic Mass: 409.17366683
• SMILES: c1cc(c(cc1C(C(CC(=O)OC)C(=O)OC)C[N+](=O)[O-])OC1CCCC1)OC
• Canonical SMILES: COC(=O)CC(C(c1ccc(c(c1)OC1CCCC1)OC)C[N+](=O)[O-])C(=O)OC
• InChI: InChI=1S/C20H27NO8/c1-26-17-9-8-13(10-18(17)29-14-6-4-5-7-14)16(12-21(24)25)15(20(23)28-3)11-19(22)27-2/h8-10,14-16H,4-7,11-12H2,1-3H3
• InChIKey: ANIDZYMNYALTTQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,4-dimethyl 2-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-nitroethyl}butanedioate
• IUPAC Traditional name: 1,4-dimethyl 2-{1-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-nitroethyl}butanedioate
• Synonyms: Dimethyl 2-{(1S)-1-[3-(cyclopentyloxy)-4-methoxyphenyl]-2-nitroethyl}succinate

Database IDs

• MDL Number: MFCD19103284
• PubChem SID: 162025897
• PubChem CID: 53216186

CALCULATED PROPERTIES

• Acid pKa: 7.7088895
• H Acceptors: 6
• H Donor: 0
• LogD (pH = 5.5): 2.517756
• LogD (pH = 7.4): 2.3471868
• Log P: 2.5204294
• Molar Refractivity: 102.4119 cm^3
• Polarizability: 40.294716 Å^3
• Polar Surface Area: 116.88 Å^2
• Rotatable Bonds: 12
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false