Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate

C₃₆H₂₉F₃N₄O₈ — CID 158303914

About Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate

Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate (PubChem CID 158303914) has the molecular formula C₃₆H₂₉F₃N₄O₈ and a molecular weight of 702.64 g/mol. Its IUPAC name is ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate.

Molecular Properties

• Compound Name: Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
• PubChem CID: 158303914
• Molecular Formula: C₃₆H₂₉F₃N₄O₈
• Molecular Weight: 702.64 g/mol
• Exact Mass: 702.19
• IUPAC Name: ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate
• SMILES: CCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nc2ccccn12.COC(=O)c1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1
• InChI: InChI=1S/C18H13F3N2O4.C18H16N2O4/c1-26-16(24)12-7-5-11(6-8-12)14-15(17(25)27-10-18(19,20)21)23-9-3-2-4-13(23)22-14;1-3-24-18(22)16-15(19-14-6-4-5-11-20(14)16)12-7-9-13(10-8-12)17(21)23-2/h2-9H,10H2,1H3;4-11H,3H2,1-2H3
• InChIKey: GMVMMRDDDORKSW-UHFFFAOYSA-N
• XLogP: 6.47
• TPSA: 139.80 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	702.64
LogP ≤ 5	6.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

The IUPAC name of Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate (CID 158303914) is ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate.

What is the SMILES notation for Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

The canonical SMILES for Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate is CCOC(=O)c1c(-c2ccc(C(=O)OC)cc2)nc2ccccn12.COC(=O)c1ccc(-c2nc3ccccn3c2C(=O)OCC(F)(F)F)cc1.

What is the InChIKey of Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

The InChIKey is GMVMMRDDDORKSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13F3N2O4.C18H16N2O4/c1-26-16(24)12-7-5-11(6-8-12)14-15(17(25)27-10-18(19,20)21)23-9-3-2-4-13(23)22-14;1-3-24-18(22)16-15(19-14-6-4-5-11-20(14)16)12-7-9-13(10-8-12)17(21)23-2/h2-9H,10H2,1H3;4-11H,3H2,1-2H3.

What are the key properties of Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate?

Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate has a molecular weight of 702.64 g/mol, XLogP of 6.47, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for Ethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate;2,2,2-trifluoroethyl 2-(4-methoxycarbonylphenyl)imidazo[1,2-a]pyridine-3-carboxylate is sourced from PubChem (CID 158303914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158303914 — identifiers, structure, computed properties (public domain)

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