methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate

C25H26BrF2NO5 — CID 76650562

IUPACmethyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H26BrF2NO5/c1-33-23(31)18-9-7-17(8-10-18)4-3-14-29-21(13-15-34-24(29)32)11-12-22(30)25(27,28)19-5-2-6-20(26)16-19/h2,5-12,16,21-22,30H,3-4,13-15H2,1H3
InChIKeyCHXWCZUAMNGTJS-UHFFFAOYSA-N
MW538.39 g/mol
LogP5.09
Rot. Bonds9

About methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate

methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate (PubChem CID 76650562) has the molecular formula C25H26BrF2NO5 and a molecular weight of 538.39 g/mol. Its IUPAC name is methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate
PubChem CID76650562
Molecular FormulaC25H26BrF2NO5
Molecular Weight538.39 g/mol
Exact Mass537.10
IUPAC Namemethyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate
SMILESCOC(=O)c1ccc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)cc1
InChIInChI=1S/C25H26BrF2NO5/c1-33-23(31)18-9-7-17(8-10-18)4-3-14-29-21(13-15-34-24(29)32)11-12-22(30)25(27,28)19-5-2-6-20(26)16-19/h2,5-12,16,21-22,30H,3-4,13-15H2,1H3
InChIKeyCHXWCZUAMNGTJS-UHFFFAOYSA-N
XLogP5.09
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.39
LogP ≤ 55.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate?
The IUPAC name of methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate (CID 76650562) is methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate.
What is the SMILES notation for methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate?
The canonical SMILES for methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate is COC(=O)c1ccc(CCCN2C(=O)OCCC2C=CC(O)C(F)(F)c2cccc(Br)c2)cc1.
What is the InChIKey of methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate?
The InChIKey is CHXWCZUAMNGTJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26BrF2NO5/c1-33-23(31)18-9-7-17(8-10-18)4-3-14-29-21(13-15-34-24(29)32)11-12-22(30)25(27,28)19-5-2-6-20(26)16-19/h2,5-12,16,21-22,30H,3-4,13-15H2,1H3.
What are the key properties of methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate?
methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate has a molecular weight of 538.39 g/mol, XLogP of 5.09, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[4-[4-(3-bromophenyl)-4,4-difluoro-3-hydroxybut-1-enyl]-2-oxo-1,3-oxazinan-3-yl]propyl]benzoate is sourced from PubChem (CID 76650562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).