ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate

C26H20ClF4NO6 — CID 25179836

About ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate

ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate (PubChem CID 25179836) has the molecular formula C26H20ClF4NO6 and a molecular weight of 553.89 g/mol. Its IUPAC name is ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
• PubChem CID: 25179836
• Molecular Formula: C26H20ClF4NO6
• Molecular Weight: 553.89 g/mol
• Exact Mass: 553.09
• IUPAC Name: ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)F)c4ccccc4c3OCC(F)F)C2=O)c(Cl)c1
• InChI: InChI=1S/C26H20ClF4NO6/c1-2-36-20(33)10-13-7-8-17(16(27)9-13)32-25(34)21-22(26(32)35)24(38-12-19(30)31)15-6-4-3-5-14(15)23(21)37-11-18(28)29/h3-9,18-19H,2,10-12H2,1H3
• InChIKey: XGUKZBJAFCMFHY-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	553.89
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate?

The IUPAC name of ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate (CID 25179836) is ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OCC(F)F)c4ccccc4c3OCC(F)F)C2=O)c(Cl)c1.

What is the InChIKey of ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate?

The InChIKey is XGUKZBJAFCMFHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H20ClF4NO6/c1-2-36-20(33)10-13-7-8-17(16(27)9-13)32-25(34)21-22(26(32)35)24(38-12-19(30)31)15-6-4-3-5-14(15)23(21)37-11-18(28)29/h3-9,18-19H,2,10-12H2,1H3.

What are the key properties of ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate?

ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate has a molecular weight of 553.89 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4,9-bis(2,2-difluoroethoxy)-1,3-dioxobenzo[f]isoindol-2-yl]-3-chlorophenyl]acetate is sourced from PubChem (CID 25179836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).