4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid

C28H30N2O6 — CID 58977585

About 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid

4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 58977585) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid
• PubChem CID: 58977585
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1
• InChI: InChI=1S/C28H30N2O6/c1-18-24(29-25(35-18)20-8-6-5-7-9-20)14-15-34-21-12-10-19(11-13-21)22-16-30(17-23(22)26(31)32)27(33)36-28(2,3)4/h5-13H,14-17H2,1-4H3,(H,31,32)
• InChIKey: SUPYJMFRDICCJC-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	490.56
LogP ≤ 5	5.36
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid?

The IUPAC name of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid (CID 58977585) is 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid.

What is the SMILES notation for 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid?

The canonical SMILES for 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CN(C(=O)OC(C)(C)C)C2)cc1.

What is the InChIKey of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid?

The InChIKey is SUPYJMFRDICCJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-18-24(29-25(35-18)20-8-6-5-7-9-20)14-15-34-21-12-10-19(11-13-21)22-16-30(17-23(22)26(31)32)27(33)36-28(2,3)4/h5-13H,14-17H2,1-4H3,(H,31,32).

What are the key properties of 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid?

4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 490.56 g/mol, XLogP of 5.36, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-[(2-methylpropan-2-yl)oxycarbonyl]-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 58977585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).