tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate

C32H42N2O9 — CID 167241923

About tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate

tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate (PubChem CID 167241923) has the molecular formula C32H42N2O9 and a molecular weight of 598.69 g/mol. Its IUPAC name is tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
• PubChem CID: 167241923
• Molecular Formula: C32H42N2O9
• Molecular Weight: 598.69 g/mol
• Exact Mass: 598.29
• IUPAC Name: tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate
• SMILES: CCOC(=O)CCC(=O)N1Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN(C(=O)OC(C)(C)C)C4)cc2C1
• InChI: InChI=1S/C32H42N2O9/c1-7-40-30(36)10-9-29(35)33-17-21-13-25(38-5)27(15-23(21)18-33)41-11-8-12-42-28-16-24-20-34(31(37)43-32(2,3)4)19-22(24)14-26(28)39-6/h13-16H,7-12,17-20H2,1-6H3
• InChIKey: NMLGZSCPRXZLIO-UHFFFAOYSA-N
• XLogP: 4.99
• TPSA: 113.07 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 12
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	598.69
LogP ≤ 5	4.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate?

The IUPAC name of tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate (CID 167241923) is tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate.

What is the SMILES notation for tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate?

The canonical SMILES for tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate is CCOC(=O)CCC(=O)N1Cc2cc(OC)c(OCCCOc3cc4c(cc3OC)CN(C(=O)OC(C)(C)C)C4)cc2C1.

What is the InChIKey of tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate?

The InChIKey is NMLGZSCPRXZLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H42N2O9/c1-7-40-30(36)10-9-29(35)33-17-21-13-25(38-5)27(15-23(21)18-33)41-11-8-12-42-28-16-24-20-34(31(37)43-32(2,3)4)19-22(24)14-26(28)39-6/h13-16H,7-12,17-20H2,1-6H3.

What are the key properties of tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate?

tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate has a molecular weight of 598.69 g/mol, XLogP of 4.99, 12 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 5-[3-[[2-(4-ethoxy-4-oxobutanoyl)-6-methoxy-1,3-dihydroisoindol-5-yl]oxy]propoxy]-6-methoxy-1,3-dihydroisoindole-2-carboxylate is sourced from PubChem (CID 167241923), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).