propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate

C28H33F2NO5 — CID 73215306

About propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate

propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate (PubChem CID 73215306) has the molecular formula C28H33F2NO5 and a molecular weight of 501.57 g/mol. Its IUPAC name is propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate
• PubChem CID: 73215306
• Molecular Formula: C28H33F2NO5
• Molecular Weight: 501.57 g/mol
• Exact Mass: 501.23
• IUPAC Name: propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate
• SMILES: Cc1cc(C)cc(C(F)(F)C(O)C=CC2CCOC(=O)N2CCc2ccc(C(=O)OC(C)C)cc2)c1
• InChI: InChI=1S/C28H33F2NO5/c1-18(2)36-26(33)22-7-5-21(6-8-22)11-13-31-24(12-14-35-27(31)34)9-10-25(32)28(29,30)23-16-19(3)15-20(4)17-23/h5-10,15-18,24-25,32H,11-14H2,1-4H3
• InChIKey: PLCLKXQPXKVFQF-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.57
LogP ≤ 5	5.33
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-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The IUPAC name of propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate (CID 73215306) is propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate.

What is the SMILES notation for propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The canonical SMILES for propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate is Cc1cc(C)cc(C(F)(F)C(O)C=CC2CCOC(=O)N2CCc2ccc(C(=O)OC(C)C)cc2)c1.

What is the InChIKey of propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

The InChIKey is PLCLKXQPXKVFQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33F2NO5/c1-18(2)36-26(33)22-7-5-21(6-8-22)11-13-31-24(12-14-35-27(31)34)9-10-25(32)28(29,30)23-16-19(3)15-20(4)17-23/h5-10,15-18,24-25,32H,11-14H2,1-4H3.

What are the key properties of propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate?

propan-2-yl 4-[2-[4-[4-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate has a molecular weight of 501.57 g/mol, XLogP of 5.33, 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-(3,5-dimethylphenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]ethyl]benzoate is sourced from PubChem (CID 73215306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).