3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate

C28H34N2O7S — CID 86746551

About 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate

3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate (PubChem CID 86746551) has the molecular formula C28H34N2O7S and a molecular weight of 542.65 g/mol. Its IUPAC name is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate.

Molecular Properties

• Compound Name: 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
• PubChem CID: 86746551
• Molecular Formula: C28H34N2O7S
• Molecular Weight: 542.65 g/mol
• Exact Mass: 542.21
• IUPAC Name: 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate
• SMILES: CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1.CCOC(=O)C(Cc1cccs1)C(=O)O
• InChI: InChI=1S/C18H22N2O3.C10H12O4S/c1-3-5-6-17-19-11-16(13-21)20(17)12-14-7-9-15(10-8-14)18(22)23-4-2;1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h7-11,13H,3-6,12H2,1-2H3;3-5,8H,2,6H2,1H3,(H,11,12)
• InChIKey: HGPDRJPZKWZRIN-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 124.79 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 13
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	542.65
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?

The IUPAC name of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate (CID 86746551) is 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate.

What is the SMILES notation for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?

The canonical SMILES for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate is CCCCc1ncc(C=O)n1Cc1ccc(C(=O)OCC)cc1.CCOC(=O)C(Cc1cccs1)C(=O)O.

What is the InChIKey of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?

The InChIKey is HGPDRJPZKWZRIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O3.C10H12O4S/c1-3-5-6-17-19-11-16(13-21)20(17)12-14-7-9-15(10-8-14)18(22)23-4-2;1-2-14-10(13)8(9(11)12)6-7-4-3-5-15-7/h7-11,13H,3-6,12H2,1-2H3;3-5,8H,2,6H2,1H3,(H,11,12).

What are the key properties of 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate?

3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate has a molecular weight of 542.65 g/mol, XLogP of 4.82, 13 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-ethoxy-3-oxo-2-(thiophen-2-ylmethyl)propanoic acid;ethyl 4-[(2-butyl-5-formylimidazol-1-yl)methyl]benzoate is sourced from PubChem (CID 86746551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).