2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

C28H30N2O5 — CID 68883898

About 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid

2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (PubChem CID 68883898) has the molecular formula C28H30N2O5 and a molecular weight of 474.56 g/mol. Its IUPAC name is 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

Molecular Properties

• Compound Name: 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• PubChem CID: 68883898
• Molecular Formula: C28H30N2O5
• Molecular Weight: 474.56 g/mol
• Exact Mass: 474.22
• IUPAC Name: 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid
• SMILES: CCC(C)OC(Cc1ccc(OCCc2nc(-c3ccc4ccccc4n3)oc2C)cc1)C(=O)O
• InChI: InChI=1S/C28H30N2O5/c1-4-18(2)34-26(28(31)32)17-20-9-12-22(13-10-20)33-16-15-23-19(3)35-27(30-23)25-14-11-21-7-5-6-8-24(21)29-25/h5-14,18,26H,4,15-17H2,1-3H3,(H,31,32)
• InChIKey: HFWSXHQGKSMJAR-UHFFFAOYSA-N
• XLogP: 5.63
• TPSA: 94.68 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.56
LogP ≤ 5	5.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The IUPAC name of 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid (CID 68883898) is 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid.

What is the SMILES notation for 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The canonical SMILES for 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is CCC(C)OC(Cc1ccc(OCCc2nc(-c3ccc4ccccc4n3)oc2C)cc1)C(=O)O.

What is the InChIKey of 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

The InChIKey is HFWSXHQGKSMJAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30N2O5/c1-4-18(2)34-26(28(31)32)17-20-9-12-22(13-10-20)33-16-15-23-19(3)35-27(30-23)25-14-11-21-7-5-6-8-24(21)29-25/h5-14,18,26H,4,15-17H2,1-3H3,(H,31,32).

What are the key properties of 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid?

2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid has a molecular weight of 474.56 g/mol, XLogP of 5.63, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2-butan-2-yloxy-3-[4-[2-(5-methyl-2-quinolin-2-yl-1,3-oxazol-4-yl)ethoxy]phenyl]propanoic acid is sourced from PubChem (CID 68883898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).