3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid

C23H23N3O4 — CID 67842008

About 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid

3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid (PubChem CID 67842008) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid.

Molecular Properties

• Compound Name: 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid
• PubChem CID: 67842008
• Molecular Formula: C23H23N3O4
• Molecular Weight: 405.45 g/mol
• Exact Mass: 405.17
• IUPAC Name: 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid
• SMILES: CN(CCOc1ccc(-c2ccn(CCC(=O)O)c2)cc1)c1nc2ccccc2o1
• InChI: InChI=1S/C23H23N3O4/c1-25(23-24-20-4-2-3-5-21(20)30-23)14-15-29-19-8-6-17(7-9-19)18-10-12-26(16-18)13-11-22(27)28/h2-10,12,16H,11,13-15H2,1H3,(H,27,28)
• InChIKey: QVJIAPDKOBFTSP-UHFFFAOYSA-N
• XLogP: 4.29
• TPSA: 80.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	405.45
LogP ≤ 5	4.29
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid?

The IUPAC name of 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid (CID 67842008) is 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid.

What is the SMILES notation for 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid?

The canonical SMILES for 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid is CN(CCOc1ccc(-c2ccn(CCC(=O)O)c2)cc1)c1nc2ccccc2o1.

What is the InChIKey of 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid?

The InChIKey is QVJIAPDKOBFTSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-25(23-24-20-4-2-3-5-21(20)30-23)14-15-29-19-8-6-17(7-9-19)18-10-12-26(16-18)13-11-22(27)28/h2-10,12,16H,11,13-15H2,1H3,(H,27,28).

What are the key properties of 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid?

3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid has a molecular weight of 405.45 g/mol, XLogP of 4.29, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[4-[2-[1,3-benzoxazol-2-yl(methyl)amino]ethoxy]phenyl]pyrrol-1-yl]propanoic acid is sourced from PubChem (CID 67842008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).