[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate

C41H61FN2O5 — CID 67136926

About [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate (PubChem CID 67136926) has the molecular formula C41H61FN2O5 and a molecular weight of 680.95 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate
• PubChem CID: 67136926
• Molecular Formula: C41H61FN2O5
• Molecular Weight: 680.95 g/mol
• Exact Mass: 680.46
• IUPAC Name: [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)CCCCCCCCCCCCCCCC)c(C(C)(C)C)c1
• InChI: InChI=1S/C41H61FN2O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(46)49-34-25-24-30(26-32(34)41(4,5)6)33(45)29-44-28-31-27-35(47-8-2)39(48-9-3)38(42)37(31)40(44)43/h24-27,43H,7-23,28-29H2,1-6H3/b43-40-
• InChIKey: RQNJMQWTQBIPBX-SATDTQGDSA-N
• XLogP: 10.72
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 23
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	680.95
LogP ≤ 5	10.72
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate?

The IUPAC name of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate (CID 67136926) is [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate.

What is the SMILES notation for [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate?

The canonical SMILES for [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate is [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(=O)CCCCCCCCCCCCCCCC)c(C(C)(C)C)c1.

What is the InChIKey of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate?

The InChIKey is RQNJMQWTQBIPBX-SATDTQGDSA-N. The full InChI is InChI=1S/C41H61FN2O5/c1-7-10-11-12-13-14-15-16-17-18-19-20-21-22-23-36(46)49-34-25-24-30(26-32(34)41(4,5)6)33(45)29-44-28-31-27-35(47-8-2)39(48-9-3)38(42)37(31)40(44)43/h24-27,43H,7-23,28-29H2,1-6H3/b43-40-.

What are the key properties of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate?

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate has a molecular weight of 680.95 g/mol, XLogP of 10.72, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] heptadecanoate is sourced from PubChem (CID 67136926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).