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

C29H28N2O7S — CID 4707472

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

methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (PubChem CID 4707472) has the molecular formula C29H28N2O7S and a molecular weight of 548.62 g/mol. Its IUPAC name is methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

Molecular Properties

• Compound Name: methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• PubChem CID: 4707472
• Molecular Formula: C29H28N2O7S
• Molecular Weight: 548.62 g/mol
• Exact Mass: 548.16
• IUPAC Name: methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate
• SMILES: CCCCOc1ccc(C2c3c(oc4ccc(C)cc4c3=O)C(=O)N2c2nc(C)c(C(=O)OC)s2)cc1OC
• InChI: InChI=1S/C29H28N2O7S/c1-6-7-12-37-20-11-9-17(14-21(20)35-4)23-22-24(32)18-13-15(2)8-10-19(18)38-25(22)27(33)31(23)29-30-16(3)26(39-29)28(34)36-5/h8-11,13-14,23H,6-7,12H2,1-5H3
• InChIKey: FIRINAHQNZQGEG-UHFFFAOYSA-N
• XLogP: 5.59
• TPSA: 108.17 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.62
LogP ≤ 5	5.59
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 methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate?

The IUPAC name of methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate (CID 4707472) is methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate.

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

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

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

The InChIKey is FIRINAHQNZQGEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H28N2O7S/c1-6-7-12-37-20-11-9-17(14-21(20)35-4)23-22-24(32)18-13-15(2)8-10-19(18)38-25(22)27(33)31(23)29-30-16(3)26(39-29)28(34)36-5/h8-11,13-14,23H,6-7,12H2,1-5H3.

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

methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate has a molecular weight of 548.62 g/mol, XLogP of 5.59, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 2-[1-(4-butoxy-3-methoxyphenyl)-7-methyl-3,9-dioxo-1H-chromeno[2,3-c]pyrrol-2-yl]-4-methyl-1,3-thiazole-5-carboxylate is sourced from PubChem (CID 4707472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).