ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

C33H32FNO7 — CID 18856168

About ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate

ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18856168) has the molecular formula C33H32FNO7 and a molecular weight of 573.62 g/mol. Its IUPAC name is ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18856168
• Molecular Formula: C33H32FNO7
• Molecular Weight: 573.62 g/mol
• Exact Mass: 573.22
• IUPAC Name: ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC
• InChI: InChI=1S/C33H32FNO7/c1-4-7-8-17-41-26-15-11-21(18-27(26)39-5-2)29-28-30(36)24-19-22(34)12-16-25(24)42-31(28)32(37)35(29)23-13-9-20(10-14-23)33(38)40-6-3/h9-16,18-19,29H,4-8,17H2,1-3H3
• InChIKey: FWWNICAMCFYBCI-UHFFFAOYSA-N
• XLogP: 6.83
• TPSA: 95.28 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 11
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	573.62
LogP ≤ 5	6.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The IUPAC name of ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18856168) is ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

What is the SMILES notation for ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The canonical SMILES for ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1OCC.

What is the InChIKey of ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

The InChIKey is FWWNICAMCFYBCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H32FNO7/c1-4-7-8-17-41-26-15-11-21(18-27(26)39-5-2)29-28-30(36)24-19-22(34)12-16-25(24)42-31(28)32(37)35(29)23-13-9-20(10-14-23)33(38)40-6-3/h9-16,18-19,29H,4-8,17H2,1-3H3.

What are the key properties of ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate?

ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 573.62 g/mol, XLogP of 6.83, 11 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[1-(3-ethoxy-4-pentoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18856168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).