tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate

C30H37ClN2O6 — CID 87744276

About tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate

tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate (PubChem CID 87744276) has the molecular formula C30H37ClN2O6 and a molecular weight of 557.09 g/mol. Its IUPAC name is tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate
• PubChem CID: 87744276
• Molecular Formula: C30H37ClN2O6
• Molecular Weight: 557.09 g/mol
• Exact Mass: 556.23
• IUPAC Name: tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate
• SMILES: Cc1oc(-c2ccc(Cl)nc2)nc1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CCC(=O)OC(C)C)c1
• InChI: InChI=1S/C30H37ClN2O6/c1-19(2)37-27(34)13-10-22-17-24(11-7-21(22)9-14-28(35)39-30(4,5)6)36-16-15-25-20(3)38-29(33-25)23-8-12-26(31)32-18-23/h7-8,11-12,17-19H,9-10,13-16H2,1-6H3
• InChIKey: PNFDPMOOAQKEEG-UHFFFAOYSA-N
• XLogP: 6.48
• TPSA: 100.75 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 12
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.09
LogP ≤ 5	6.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate?

The IUPAC name of tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate (CID 87744276) is tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate is Cc1oc(-c2ccc(Cl)nc2)nc1CCOc1ccc(CCC(=O)OC(C)(C)C)c(CCC(=O)OC(C)C)c1.

What is the InChIKey of tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate?

The InChIKey is PNFDPMOOAQKEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN2O6/c1-19(2)37-27(34)13-10-22-17-24(11-7-21(22)9-14-28(35)39-30(4,5)6)36-16-15-25-20(3)38-29(33-25)23-8-12-26(31)32-18-23/h7-8,11-12,17-19H,9-10,13-16H2,1-6H3.

What are the key properties of tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate?

tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate has a molecular weight of 557.09 g/mol, XLogP of 6.48, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[4-[2-[2-(6-chloro-3-pyridinyl)-5-methyl-1,3-oxazol-4-yl]ethoxy]-2-(3-oxo-3-propan-2-yloxypropyl)phenyl]propanoate is sourced from PubChem (CID 87744276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).