ethyl 3-(2-ethoxy-2-oxoethyl)-4-(3-ethoxy-3-oxopropyl)-5-formyl-1H-pyrrole-2-carboxylate

• ChemBase ID: 83730
• Molecular Formular: C17H23NO7
• Molecular Mass: 353.36702
• Monoisotopic Mass: 353.14745208
• SMILES: [nH]1c(c(c(c1C=O)CCC(=O)OCC)CC(=O)OCC)C(=O)OCC
• Canonical SMILES: CCOC(=O)CCc1c(C=O)[nH]c(c1CC(=O)OCC)C(=O)OCC
• InChI: InChI=1S/C17H23NO7/c1-4-23-14(20)8-7-11-12(9-15(21)24-5-2)16(17(22)25-6-3)18-13(11)10-19/h10,18H,4-9H2,1-3H3
• InChIKey: LPVLXTLGSADVLO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 3-(2-ethoxy-2-oxoethyl)-4-(3-ethoxy-3-oxopropyl)-5-formyl-1H-pyrrole-2-carboxylate
• IUPAC Traditional name: ethyl 3-(2-ethoxy-2-oxoethyl)-4-(3-ethoxy-3-oxopropyl)-5-formyl-1H-pyrrole-2-carboxylate
• Synonyms: ethyl 3-(2-ethoxy-2-oxoethyl)-4-(3-ethoxy-3-oxopropyl)-5-formyl-1H-pyrrole-2-carboxylate

Database IDs

• MDL Number: MFCD00179041
• PubChem SID: 162070847
• PubChem CID: 2780826

CALCULATED PROPERTIES

• Acid pKa: 7.500867
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 1.6876067
• LogD (pH = 7.4): 1.4781317
• Log P: 1.6913887
• Molar Refractivity: 90.1813 cm^3
• Polarizability: 34.433342 Å^3
• Polar Surface Area: 111.76 Å^2
• Rotatable Bonds: 13
• Lipinski's Rule of Five: true