ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate

C33H34F3NO4 — CID 66578517

About ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate

ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate (PubChem CID 66578517) has the molecular formula C33H34F3NO4 and a molecular weight of 565.63 g/mol. Its IUPAC name is ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate.

Molecular Properties

• Compound Name: ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate
• PubChem CID: 66578517
• Molecular Formula: C33H34F3NO4
• Molecular Weight: 565.63 g/mol
• Exact Mass: 565.24
• IUPAC Name: ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate
• SMILES: CCOC(=O)C(CC)c1ccc(-c2ccc(-c3onc(C)c3C(O)CCCc3ccccc3C(F)(F)F)cc2)cc1
• InChI: InChI=1S/C33H34F3NO4/c1-4-27(32(39)40-5-2)24-17-13-22(14-18-24)23-15-19-26(20-16-23)31-30(21(3)37-41-31)29(38)12-8-10-25-9-6-7-11-28(25)33(34,35)36/h6-7,9,11,13-20,27,29,38H,4-5,8,10,12H2,1-3H3
• InChIKey: UZCLIWKPXAHWTC-UHFFFAOYSA-N
• XLogP: 8.45
• TPSA: 72.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	565.63
LogP ≤ 5	8.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate?

The IUPAC name of ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate (CID 66578517) is ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate.

What is the SMILES notation for ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate?

The canonical SMILES for ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate is CCOC(=O)C(CC)c1ccc(-c2ccc(-c3onc(C)c3C(O)CCCc3ccccc3C(F)(F)F)cc2)cc1.

What is the InChIKey of ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate?

The InChIKey is UZCLIWKPXAHWTC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F3NO4/c1-4-27(32(39)40-5-2)24-17-13-22(14-18-24)23-15-19-26(20-16-23)31-30(21(3)37-41-31)29(38)12-8-10-25-9-6-7-11-28(25)33(34,35)36/h6-7,9,11,13-20,27,29,38H,4-5,8,10,12H2,1-3H3.

What are the key properties of ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate?

ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate has a molecular weight of 565.63 g/mol, XLogP of 8.45, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[4-[4-[4-[1-hydroxy-4-[2-(trifluoromethyl)phenyl]butyl]-3-methyl-1,2-oxazol-5-yl]phenyl]phenyl]butanoate is sourced from PubChem (CID 66578517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).