tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane

C39H49N3O8 — CID 145261856

About tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane

tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane (PubChem CID 145261856) has the molecular formula C39H49N3O8 and a molecular weight of 687.83 g/mol. Its IUPAC name is tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane.

Molecular Properties

• Compound Name: tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane
• PubChem CID: 145261856
• Molecular Formula: C39H49N3O8
• Molecular Weight: 687.83 g/mol
• Exact Mass: 687.35
• IUPAC Name: tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane
• SMILES: CC.Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(OCCOCCOCCOCC(=O)OC(C)(C)C)ccc3n(Cc3ccccc3)c2c1
• InChI: InChI=1S/C37H43N3O8.C2H6/c1-24-34(25(2)48-39-24)27-19-30(36(38)42)35-29-21-28(11-12-31(29)40(32(35)20-27)22-26-9-7-6-8-10-26)46-18-17-44-14-13-43-15-16-45-23-33(41)47-37(3,4)5;1-2/h6-12,19-21H,13-18,22-23H2,1-5H3,(H2,38,42);1-2H3
• InChIKey: YYTZBFWJTMXNTM-UHFFFAOYSA-N
• XLogP: 7.01
• TPSA: 137.27 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 10
• Rotatable Bonds: 16
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	687.83
LogP ≤ 5	7.01
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane?

The IUPAC name of tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane (CID 145261856) is tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane.

What is the SMILES notation for tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane?

The canonical SMILES for tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane is CC.Cc1noc(C)c1-c1cc(C(N)=O)c2c3cc(OCCOCCOCCOCC(=O)OC(C)(C)C)ccc3n(Cc3ccccc3)c2c1.

What is the InChIKey of tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane?

The InChIKey is YYTZBFWJTMXNTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H43N3O8.C2H6/c1-24-34(25(2)48-39-24)27-19-30(36(38)42)35-29-21-28(11-12-31(29)40(32(35)20-27)22-26-9-7-6-8-10-26)46-18-17-44-14-13-43-15-16-45-23-33(41)47-37(3,4)5;1-2/h6-12,19-21H,13-18,22-23H2,1-5H3,(H2,38,42);1-2H3.

What are the key properties of tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane?

tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane has a molecular weight of 687.83 g/mol, XLogP of 7.01, 16 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 2-[2-[2-[2-[9-benzyl-5-carbamoyl-7-(3,5-dimethyl-1,2-oxazol-4-yl)carbazol-3-yl]oxyethoxy]ethoxy]ethoxy]acetate;ethane is sourced from PubChem (CID 145261856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).