propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

C25H28BrF2NO5S — CID 73201146

About propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate

propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (PubChem CID 73201146) has the molecular formula C25H28BrF2NO5S and a molecular weight of 572.47 g/mol. Its IUPAC name is propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

Molecular Properties

• Compound Name: propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
• PubChem CID: 73201146
• Molecular Formula: C25H28BrF2NO5S
• Molecular Weight: 572.47 g/mol
• Exact Mass: 571.08
• IUPAC Name: propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate
• SMILES: CC(C)OC(=O)c1ccc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)s1
• InChI: InChI=1S/C25H28BrF2NO5S/c1-16(2)34-23(31)21-10-9-20(35-21)7-4-13-29-19(12-14-33-24(29)32)8-11-22(30)25(27,28)17-5-3-6-18(26)15-17/h3,5-6,8-11,15-16,19,22,30H,4,7,12-14H2,1-2H3
• InChIKey: MNEGNUNRBQPWIB-UHFFFAOYSA-N
• XLogP: 5.93
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.47
LogP ≤ 5	5.93
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

The IUPAC name of propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate (CID 73201146) is propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate.

What is the SMILES notation for propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

The canonical SMILES for propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is CC(C)OC(=O)c1ccc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)s1.

What is the InChIKey of propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

The InChIKey is MNEGNUNRBQPWIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrF2NO5S/c1-16(2)34-23(31)21-10-9-20(35-21)7-4-13-29-19(12-14-33-24(29)32)8-11-22(30)25(27,28)17-5-3-6-18(26)15-17/h3,5-6,8-11,15-16,19,22,30H,4,7,12-14H2,1-2H3.

What are the key properties of propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate?

propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate has a molecular weight of 572.47 g/mol, XLogP of 5.93, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 5-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]thiophene-2-carboxylate is sourced from PubChem (CID 73201146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).