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

C26H31FN2O5 — CID 25102154

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

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate (PubChem CID 25102154) has the molecular formula C26H31FN2O5 and a molecular weight of 470.54 g/mol. Its IUPAC name is [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate.

Molecular Properties

• Compound Name: [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
• PubChem CID: 25102154
• Molecular Formula: C26H31FN2O5
• Molecular Weight: 470.54 g/mol
• Exact Mass: 470.22
• IUPAC Name: [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate
• SMILES: [H]/N=C1/c2c(cc(OCC)c(OCC)c2F)CN1CC(=O)c1ccc(OC(C)=O)c(C(C)(C)C)c1
• InChI: InChI=1S/C26H31FN2O5/c1-7-32-21-12-17-13-29(25(28)22(17)23(27)24(21)33-8-2)14-19(31)16-9-10-20(34-15(3)30)18(11-16)26(4,5)6/h9-12,28H,7-8,13-14H2,1-6H3/b28-25-
• InChIKey: RBDOLCLKGNPEMO-FVDSYPCUSA-N
• XLogP: 4.87
• TPSA: 88.92 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	470.54
LogP ≤ 5	4.87
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'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] acetate?

The IUPAC name of [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate (CID 25102154) is [2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate.

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

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

The InChIKey is RBDOLCLKGNPEMO-FVDSYPCUSA-N. The full InChI is InChI=1S/C26H31FN2O5/c1-7-32-21-12-17-13-29(25(28)22(17)23(27)24(21)33-8-2)14-19(31)16-9-10-20(34-15(3)30)18(11-16)26(4,5)6/h9-12,28H,7-8,13-14H2,1-6H3/b28-25-.

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

[2-tert-butyl-4-[2-(5,6-diethoxy-4-fluoro-3-imino-1H-isoindol-2-yl)acetyl]phenyl] acetate has a molecular weight of 470.54 g/mol, XLogP of 4.87, 8 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] acetate is sourced from PubChem (CID 25102154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).