2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid

C28H30N2O6 — CID 10323285

About 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid

2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid (PubChem CID 10323285) has the molecular formula C28H30N2O6 and a molecular weight of 490.56 g/mol. Its IUPAC name is 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid.

Molecular Properties

• Compound Name: 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid
• PubChem CID: 10323285
• Molecular Formula: C28H30N2O6
• Molecular Weight: 490.56 g/mol
• Exact Mass: 490.21
• IUPAC Name: 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid
• SMILES: CCCOC(=O)N1CC(CC(=O)O)=C(c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1
• InChI: InChI=1S/C28H30N2O6/c1-3-13-35-28(33)30-17-22(16-26(31)32)24(18-30)21-10-7-11-23(15-21)34-14-12-25-19(2)36-27(29-25)20-8-5-4-6-9-20/h4-11,15H,3,12-14,16-18H2,1-2H3,(H,31,32)
• InChIKey: RPBZFCPKXUERGW-UHFFFAOYSA-N
• XLogP: 5.36
• TPSA: 102.10 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• 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 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid?

The IUPAC name of 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid (CID 10323285) is 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid.

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

The canonical SMILES for 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid is CCCOC(=O)N1CC(CC(=O)O)=C(c2cccc(OCCc3nc(-c4ccccc4)oc3C)c2)C1.

What is the InChIKey of 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid?

The InChIKey is RPBZFCPKXUERGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O6/c1-3-13-35-28(33)30-17-22(16-26(31)32)24(18-30)21-10-7-11-23(15-21)34-14-12-25-19(2)36-27(29-25)20-8-5-4-6-9-20/h4-11,15H,3,12-14,16-18H2,1-2H3,(H,31,32).

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

2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid has a molecular weight of 490.56 g/mol, XLogP of 5.36, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[3-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]-1-propoxycarbonyl-2,5-dihydropyrrol-3-yl]acetic acid is sourced from PubChem (CID 10323285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).