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

C40H40N2O5 — CID 159590366

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

4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol (PubChem CID 159590366) has the molecular formula C40H40N2O5 and a molecular weight of 628.77 g/mol. Its IUPAC name is 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol.

Molecular Properties

• Compound Name: 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol
• PubChem CID: 159590366
• Molecular Formula: C40H40N2O5
• Molecular Weight: 628.77 g/mol
• Exact Mass: 628.29
• IUPAC Name: 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol
• SMILES: CCCc1cccc(O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CCc2cn(-c3ccccc3)cc2C(=O)O)c1
• InChI: InChI=1S/C31H28N2O4.C9H12O/c1-22-29(32-30(37-22)24-10-4-2-5-11-24)17-18-36-27-14-8-9-23(19-27)15-16-25-20-33(21-28(25)31(34)35)26-12-6-3-7-13-26;1-2-4-8-5-3-6-9(10)7-8/h2-14,19-21H,15-18H2,1H3,(H,34,35);3,5-7,10H,2,4H2,1H3
• InChIKey: MKDSQHQCHLGLEX-UHFFFAOYSA-N
• XLogP: 8.89
• TPSA: 97.72 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	628.77
LogP ≤ 5	8.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol (CID 159590366) is 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol.

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

The canonical SMILES for 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol is CCCc1cccc(O)c1.Cc1oc(-c2ccccc2)nc1CCOc1cccc(CCc2cn(-c3ccccc3)cc2C(=O)O)c1.

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

The InChIKey is MKDSQHQCHLGLEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28N2O4.C9H12O/c1-22-29(32-30(37-22)24-10-4-2-5-11-24)17-18-36-27-14-8-9-23(19-27)15-16-25-20-33(21-28(25)31(34)35)26-12-6-3-7-13-26;1-2-4-8-5-3-6-9(10)7-8/h2-14,19-21H,15-18H2,1H3,(H,34,35);3,5-7,10H,2,4H2,1H3.

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

4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol has a molecular weight of 628.77 g/mol, XLogP of 8.89, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]ethyl]-1-phenylpyrrole-3-carboxylic acid;3-propylphenol is sourced from PubChem (CID 159590366), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).