ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate

C26H24F3NO5 — CID 59243483

About ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate

ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate (PubChem CID 59243483) has the molecular formula C26H24F3NO5 and a molecular weight of 487.47 g/mol. Its IUPAC name is ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
• PubChem CID: 59243483
• Molecular Formula: C26H24F3NO5
• Molecular Weight: 487.47 g/mol
• Exact Mass: 487.16
• IUPAC Name: ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2Cc3c(c(OCC(F)F)c4ccccc4c3OCC)C2=O)c(F)c1
• InChI: InChI=1S/C26H24F3NO5/c1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(35-14-21(28)29)17-8-6-5-7-16(17)24(18)34-4-2/h5-11,21H,3-4,12-14H2,1-2H3
• InChIKey: SZUWQTUGLDTLFU-UHFFFAOYSA-N
• XLogP: 5.29
• TPSA: 65.07 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	487.47
LogP ≤ 5	5.29
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate (CID 59243483) is ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate is CCOC(=O)Cc1ccc(N2Cc3c(c(OCC(F)F)c4ccccc4c3OCC)C2=O)c(F)c1.

What is the InChIKey of ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

The InChIKey is SZUWQTUGLDTLFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24F3NO5/c1-3-33-22(31)12-15-9-10-20(19(27)11-15)30-13-18-23(26(30)32)25(35-14-21(28)29)17-8-6-5-7-16(17)24(18)34-4-2/h5-11,21H,3-4,12-14H2,1-2H3.

What are the key properties of ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate?

ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate has a molecular weight of 487.47 g/mol, XLogP of 5.29, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-(2,2-difluoroethoxy)-9-ethoxy-3-oxo-1H-benzo[f]isoindol-2-yl]-3-fluorophenyl]acetate is sourced from PubChem (CID 59243483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).