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

C29H27FN2O7S — CID 4708302

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

ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4708302) has the molecular formula C29H27FN2O7S and a molecular weight of 566.61 g/mol. Its IUPAC name is ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4708302
• Molecular Formula: C29H27FN2O7S
• Molecular Weight: 566.61 g/mol
• Exact Mass: 566.15
• IUPAC Name: ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC
• InChI: InChI=1S/C29H27FN2O7S/c1-5-7-12-38-20-10-8-16(13-21(20)36-4)23-22-24(33)18-14-17(30)9-11-19(18)39-25(22)27(34)32(23)29-31-15(3)26(40-29)28(35)37-6-2/h8-11,13-14,23H,5-7,12H2,1-4H3
• InChIKey: VAHINFXCVQXEIV-UHFFFAOYSA-N
• XLogP: 5.81
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	566.61
LogP ≤ 5	5.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4708302) is ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-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-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The canonical SMILES for ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is CCCCOc1ccc(C2c3c(oc4ccc(F)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OCC)s2)cc1OC.

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

The InChIKey is VAHINFXCVQXEIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H27FN2O7S/c1-5-7-12-38-20-10-8-16(13-21(20)36-4)23-22-24(33)18-14-17(30)9-11-19(18)39-25(22)27(34)32(23)29-31-15(3)26(40-29)28(35)37-6-2/h8-11,13-14,23H,5-7,12H2,1-4H3.

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

ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 566.61 g/mol, XLogP of 5.81, 9 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-fluoro-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4708302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).