tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate

C27H33NO5 — CID 58979302

About tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate

tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (PubChem CID 58979302) has the molecular formula C27H33NO5 and a molecular weight of 451.56 g/mol. Its IUPAC name is tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.

Molecular Properties

• Compound Name: tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
• PubChem CID: 58979302
• Molecular Formula: C27H33NO5
• Molecular Weight: 451.56 g/mol
• Exact Mass: 451.24
• IUPAC Name: tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate
• SMILES: COCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)OC(C)(C)C
• InChI: InChI=1S/C27H33NO5/c1-19-24(28-26(32-19)21-9-7-6-8-10-21)15-16-31-23-13-11-20(22(17-23)18-30-5)12-14-25(29)33-27(2,3)4/h6-11,13,17H,12,14-16,18H2,1-5H3
• InChIKey: VXYWVLGVMCYASM-UHFFFAOYSA-N
• XLogP: 5.69
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	451.56
LogP ≤ 5	5.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The IUPAC name of tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate (CID 58979302) is tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate.

What is the SMILES notation for tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The canonical SMILES for tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is COCc1cc(OCCc2nc(-c3ccccc3)oc2C)ccc1CCC(=O)OC(C)(C)C.

What is the InChIKey of tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

The InChIKey is VXYWVLGVMCYASM-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H33NO5/c1-19-24(28-26(32-19)21-9-7-6-8-10-21)15-16-31-23-13-11-20(22(17-23)18-30-5)12-14-25(29)33-27(2,3)4/h6-11,13,17H,12,14-16,18H2,1-5H3.

What are the key properties of tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate?

tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate has a molecular weight of 451.56 g/mol, XLogP of 5.69, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 3-[2-(methoxymethyl)-4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoate is sourced from PubChem (CID 58979302), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).