propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate

C27H28F5NO5 — CID 73215304

About propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate

propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate (PubChem CID 73215304) has the molecular formula C27H28F5NO5 and a molecular weight of 541.51 g/mol. Its IUPAC name is propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate
• PubChem CID: 73215304
• Molecular Formula: C27H28F5NO5
• Molecular Weight: 541.51 g/mol
• Exact Mass: 541.19
• IUPAC Name: propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate
• SMILES: CC(C)OC(=O)c1ccc(CCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(C(F)(F)F)c2)cc1
• InChI: InChI=1S/C27H28F5NO5/c1-17(2)38-24(35)19-8-6-18(7-9-19)12-14-33-22(13-15-37-25(33)36)10-11-23(34)26(28,29)20-4-3-5-21(16-20)27(30,31)32/h3-11,16-17,22-23,34H,12-15H2,1-2H3
• InChIKey: IZMMIZRGQFLNBO-UHFFFAOYSA-N
• XLogP: 5.73
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.51
LogP ≤ 5	5.73
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The IUPAC name of propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate (CID 73215304) is propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The canonical SMILES for propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate is CC(C)OC(=O)c1ccc(CCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(C(F)(F)F)c2)cc1.

What is the InChIKey of propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The InChIKey is IZMMIZRGQFLNBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28F5NO5/c1-17(2)38-24(35)19-8-6-18(7-9-19)12-14-33-22(13-15-37-25(33)36)10-11-23(34)26(28,29)20-4-3-5-21(16-20)27(30,31)32/h3-11,16-17,22-23,34H,12-15H2,1-2H3.

What are the key properties of propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate has a molecular weight of 541.51 g/mol, XLogP of 5.73, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[2-[4-[4,4-difluoro-3-hydroxy-4-[3-(trifluoromethyl)phenyl]but-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate is sourced from PubChem (CID 73215304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).