Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate

C₂₃H₂₆N₂O₄ — CID 143530578

About Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate

Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate (PubChem CID 143530578) has the molecular formula C₂₃H₂₆N₂O₄ and a molecular weight of 394.47 g/mol. Its IUPAC name is methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate.

Molecular Properties

• Compound Name: Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate
• PubChem CID: 143530578
• Molecular Formula: C₂₃H₂₆N₂O₄
• Molecular Weight: 394.47 g/mol
• Exact Mass: 394.19
• IUPAC Name: methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate
• SMILES: COC(=O)c1ccnc(C2CN=C(C(=O)CCCCCCc3ccccc3)O2)c1
• InChI: InChI=1S/C23H26N2O4/c1-28-23(27)18-13-14-24-19(15-18)21-16-25-22(29-21)20(26)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,21H,2-3,5,8-9,12,16H2,1H3
• InChIKey: DNOVFLHCUSFFFB-UHFFFAOYSA-N
• XLogP: 4.10
• TPSA: 77.85 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	394.47
LogP ≤ 5	4.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?

The IUPAC name of Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate (CID 143530578) is methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate.

What is the SMILES notation for Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?

The canonical SMILES for Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate is COC(=O)c1ccnc(C2CN=C(C(=O)CCCCCCc3ccccc3)O2)c1.

What is the InChIKey of Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?

The InChIKey is DNOVFLHCUSFFFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N2O4/c1-28-23(27)18-13-14-24-19(15-18)21-16-25-22(29-21)20(26)12-8-3-2-5-9-17-10-6-4-7-11-17/h4,6-7,10-11,13-15,21H,2-3,5,8-9,12,16H2,1H3.

What are the key properties of Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate?

Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate has a molecular weight of 394.47 g/mol, XLogP of 4.10, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for Methyl 2-[2-(7-phenylheptanoyl)-4,5-dihydro-1,3-oxazol-5-yl]pyridine-4-carboxylate is sourced from PubChem (CID 143530578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 143530578 — identifiers, structure, computed properties (public domain)

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