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

C31H28FNO6 — CID 18855826

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

ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (PubChem CID 18855826) has the molecular formula C31H28FNO6 and a molecular weight of 529.56 g/mol. Its IUPAC name is ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• PubChem CID: 18855826
• Molecular Formula: C31H28FNO6
• Molecular Weight: 529.56 g/mol
• Exact Mass: 529.19
• IUPAC Name: ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate
• SMILES: CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1
• InChI: InChI=1S/C31H28FNO6/c1-3-5-6-17-38-23-14-9-19(10-15-23)27-26-28(34)24-18-21(32)11-16-25(24)39-29(26)30(35)33(27)22-12-7-20(8-13-22)31(36)37-4-2/h7-16,18,27H,3-6,17H2,1-2H3
• InChIKey: MIWLYPWXGYEOJW-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 86.05 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	529.56
LogP ≤ 5	6.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate (CID 18855826) is ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate.

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

The canonical SMILES for ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is CCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2ccc(C(=O)OCC)cc2)cc1.

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

The InChIKey is MIWLYPWXGYEOJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28FNO6/c1-3-5-6-17-38-23-14-9-19(10-15-23)27-26-28(34)24-18-21(32)11-16-25(24)39-29(26)30(35)33(27)22-12-7-20(8-13-22)31(36)37-4-2/h7-16,18,27H,3-6,17H2,1-2H3.

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

ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate has a molecular weight of 529.56 g/mol, XLogP of 6.43, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[7-fluoro-3,9-dioxo-1-(4-pentoxyphenyl)-1H-chromeno[2,3-c]pyrrol-2-yl]benzoate is sourced from PubChem (CID 18855826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).