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

C30H28N2O4 — CID 58977706

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

1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid (PubChem CID 58977706) has the molecular formula C30H28N2O4 and a molecular weight of 480.56 g/mol. Its IUPAC name is 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid.

Molecular Properties

• Compound Name: 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid
• PubChem CID: 58977706
• Molecular Formula: C30H28N2O4
• Molecular Weight: 480.56 g/mol
• Exact Mass: 480.20
• IUPAC Name: 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid
• SMILES: Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CN(Cc3ccccc3)C2)cc1
• InChI: InChI=1S/C30H28N2O4/c1-21-28(31-29(36-21)24-10-6-3-7-11-24)16-17-35-25-14-12-23(13-15-25)26-19-32(20-27(26)30(33)34)18-22-8-4-2-5-9-22/h2-15H,16-20H2,1H3,(H,33,34)
• InChIKey: AVMKJWNMLZIYDG-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 75.80 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	480.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid (CID 58977706) is 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid.

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

The canonical SMILES for 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid is Cc1oc(-c2ccccc2)nc1CCOc1ccc(C2=C(C(=O)O)CN(Cc3ccccc3)C2)cc1.

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

The InChIKey is AVMKJWNMLZIYDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N2O4/c1-21-28(31-29(36-21)24-10-6-3-7-11-24)16-17-35-25-14-12-23(13-15-25)26-19-32(20-27(26)30(33)34)18-22-8-4-2-5-9-22/h2-15H,16-20H2,1H3,(H,33,34).

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

1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid has a molecular weight of 480.56 g/mol, XLogP of 5.63, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-4-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-2,5-dihydropyrrole-3-carboxylic acid is sourced from PubChem (CID 58977706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).