4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid

C45H45N3O6 — CID 162081195

About 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid

4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid (PubChem CID 162081195) has the molecular formula C45H45N3O6 and a molecular weight of 723.87 g/mol. Its IUPAC name is 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
• PubChem CID: 162081195
• Molecular Formula: C45H45N3O6
• Molecular Weight: 723.87 g/mol
• Exact Mass: 723.33
• IUPAC Name: 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid
• SMILES: CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1
• InChI: InChI=1S/C25H24N2O4.C20H21NO2/c1-17-23(26-24(31-17)19-6-4-3-5-7-19)12-13-30-21-10-8-18(9-11-21)14-20-15-27(2)16-22(20)25(28)29;1-3-16-9-11-18(12-10-16)22-14-13-19-15(2)23-20(21-19)17-7-5-4-6-8-17/h3-11,15-16H,12-14H2,1-2H3,(H,28,29);4-12H,3,13-14H2,1-2H3
• InChIKey: ZCJFLZJYFPVSSL-UHFFFAOYSA-N
• XLogP: 9.73
• TPSA: 112.75 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 14
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.87
LogP ≤ 5	9.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?

The IUPAC name of 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid (CID 162081195) is 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid.

What is the SMILES notation for 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?

The canonical SMILES for 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid is CCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1.Cc1oc(-c2ccccc2)nc1CCOc1ccc(Cc2cn(C)cc2C(=O)O)cc1.

What is the InChIKey of 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?

The InChIKey is ZCJFLZJYFPVSSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H24N2O4.C20H21NO2/c1-17-23(26-24(31-17)19-6-4-3-5-7-19)12-13-30-21-10-8-18(9-11-21)14-20-15-27(2)16-22(20)25(28)29;1-3-16-9-11-18(12-10-16)22-14-13-19-15(2)23-20(21-19)17-7-5-4-6-8-17/h3-11,15-16H,12-14H2,1-2H3,(H,28,29);4-12H,3,13-14H2,1-2H3.

What are the key properties of 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid?

4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid has a molecular weight of 723.87 g/mol, XLogP of 9.73, 14 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-(4-ethylphenoxy)ethyl]-5-methyl-2-phenyl-1,3-oxazole;1-methyl-4-[[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]methyl]pyrrole-3-carboxylic acid is sourced from PubChem (CID 162081195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).