bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate

C25H28BrNO5 — CID 91607136

About bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate

bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate (PubChem CID 91607136) has the molecular formula C25H28BrNO5 and a molecular weight of 502.41 g/mol. Its IUPAC name is bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate.

Molecular Properties

• Compound Name: bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate
• PubChem CID: 91607136
• Molecular Formula: C25H28BrNO5
• Molecular Weight: 502.41 g/mol
• Exact Mass: 501.12
• IUPAC Name: bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate
• SMILES: CCO[C@@H](CCCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OBr
• InChI: InChI=1S/C25H28BrNO5/c1-3-29-23(25(28)32-26)11-7-8-19-12-14-21(15-13-19)30-17-16-22-18(2)31-24(27-22)20-9-5-4-6-10-20/h4-6,9-10,12-15,23H,3,7-8,11,16-17H2,1-2H3/t23-/m0/s1
• InChIKey: PBUIVVUDKIBKCG-QHCPKHFHSA-N
• XLogP: 5.85
• TPSA: 70.79 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	502.41
LogP ≤ 5	5.85
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate?

The IUPAC name of bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate (CID 91607136) is bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate.

What is the SMILES notation for bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate?

The canonical SMILES for bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate is CCO[C@@H](CCCc1ccc(OCCc2nc(-c3ccccc3)oc2C)cc1)C(=O)OBr.

What is the InChIKey of bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate?

The InChIKey is PBUIVVUDKIBKCG-QHCPKHFHSA-N. The full InChI is InChI=1S/C25H28BrNO5/c1-3-29-23(25(28)32-26)11-7-8-19-12-14-21(15-13-19)30-17-16-22-18(2)31-24(27-22)20-9-5-4-6-10-20/h4-6,9-10,12-15,23H,3,7-8,11,16-17H2,1-2H3/t23-/m0/s1.

What are the key properties of bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate?

bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate has a molecular weight of 502.41 g/mol, XLogP of 5.85, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for bromo (2S)-2-ethoxy-5-[4-[2-(5-methyl-2-phenyl-1,3-oxazol-4-yl)ethoxy]phenyl]pentanoate is sourced from PubChem (CID 91607136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).