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

C32H28FNO6 — CID 58231513

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

ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate (PubChem CID 58231513) has the molecular formula C32H28FNO6 and a molecular weight of 541.58 g/mol. Its IUPAC name is ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate
• PubChem CID: 58231513
• Molecular Formula: C32H28FNO6
• Molecular Weight: 541.58 g/mol
• Exact Mass: 541.19
• IUPAC Name: ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate
• SMILES: CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OCc3ccccc3)C2=O)cc1F
• InChI: InChI=1S/C32H28FNO6/c1-4-38-26(35)16-21-14-15-22(17-25(21)33)34-31(36)27-28(32(34)37)30(40-19(2)3)24-13-9-8-12-23(24)29(27)39-18-20-10-6-5-7-11-20/h5-15,17,19H,4,16,18H2,1-3H3
• InChIKey: JKFGSEGGPJAPSU-UHFFFAOYSA-N
• XLogP: 6.25
• TPSA: 82.14 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.58
LogP ≤ 5	6.25
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-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate?

The IUPAC name of ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate (CID 58231513) is ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate.

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

The canonical SMILES for ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate is CCOC(=O)Cc1ccc(N2C(=O)c3c(c(OC(C)C)c4ccccc4c3OCc3ccccc3)C2=O)cc1F.

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

The InChIKey is JKFGSEGGPJAPSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H28FNO6/c1-4-38-26(35)16-21-14-15-22(17-25(21)33)34-31(36)27-28(32(34)37)30(40-19(2)3)24-13-9-8-12-23(24)29(27)39-18-20-10-6-5-7-11-20/h5-15,17,19H,4,16,18H2,1-3H3.

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

ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate has a molecular weight of 541.58 g/mol, XLogP of 6.25, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-(1,3-dioxo-9-phenylmethoxy-4-propan-2-yloxybenzo[f]isoindol-2-yl)-2-fluorophenyl]acetate is sourced from PubChem (CID 58231513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).