ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate

C26H22F3NO6 — CID 58231475

About ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate

ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate (PubChem CID 58231475) has the molecular formula C26H22F3NO6 and a molecular weight of 501.46 g/mol. Its IUPAC name is ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate
• PubChem CID: 58231475
• Molecular Formula: C26H22F3NO6
• Molecular Weight: 501.46 g/mol
• Exact Mass: 501.14
• IUPAC Name: ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(F)F)c4ccccc4c3OC(C)C)C2=O)cc1F
• InChI: InChI=1S/C26H22F3NO6/c1-4-34-19(31)11-14-9-10-15(12-18(14)27)30-24(32)20-21(25(30)33)23(36-26(28)29)17-8-6-5-7-16(17)22(20)35-13(2)3/h5-10,12-13,26H,4,11H2,1-3H3
• InChIKey: IIMHRGWHQJELDO-UHFFFAOYSA-N
• XLogP: 5.27
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.46
LogP ≤ 5	5.27
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-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate (CID 58231475) is ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate.

What is the SMILES notation for ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate?

The canonical SMILES for ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(F)F)c4ccccc4c3OC(C)C)C2=O)cc1F.

What is the InChIKey of ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate?

The InChIKey is IIMHRGWHQJELDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22F3NO6/c1-4-34-19(31)11-14-9-10-15(12-18(14)27)30-24(32)20-21(25(30)33)23(36-26(28)29)17-8-6-5-7-16(17)22(20)35-13(2)3/h5-10,12-13,26H,4,11H2,1-3H3.

What are the key properties of ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate?

ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate has a molecular weight of 501.46 g/mol, XLogP of 5.27, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-(difluoromethoxy)-1,3-dioxo-9-propan-2-yloxybenzo[f]isoindol-2-yl]-2-fluorophenyl]acetate is sourced from PubChem (CID 58231475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).