ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

C30H29FN2O6S — CID 4708424

About ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate

ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708424) has the molecular formula C30H29FN2O6S and a molecular weight of 564.64 g/mol. Its IUPAC name is ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708424
• Molecular Formula: C30H29FN2O6S
• Molecular Weight: 564.64 g/mol
• Exact Mass: 564.17
• IUPAC Name: ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1
• InChI: InChI=1S/C30H29FN2O6S/c1-4-6-7-8-15-38-20-12-9-18(10-13-20)24-23-25(34)21-16-19(31)11-14-22(21)39-26(23)28(35)33(24)30-32-17(3)27(40-30)29(36)37-5-2/h9-14,16,24H,4-8,15H2,1-3H3
• InChIKey: XTRTVOAKZLYQDE-UHFFFAOYSA-N
• XLogP: 6.58
• TPSA: 98.94 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	564.64
LogP ≤ 5	6.58
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708424) is ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

What is the SMILES notation for ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1.

What is the InChIKey of ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The InChIKey is XTRTVOAKZLYQDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H29FN2O6S/c1-4-6-7-8-15-38-20-12-9-18(10-13-20)24-23-25(34)21-16-19(31)11-14-22(21)39-26(23)28(35)33(24)30-32-17(3)27(40-30)29(36)37-5-2/h9-14,16,24H,4-8,15H2,1-3H3.

What are the key properties of ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 564.64 g/mol, XLogP of 6.58, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-fluoro-1-(4-hexoxyphenyl)-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).