3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

C21H22FNO2 — CID 90891241

IUPAC3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1CCN(C(C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C21H22FNO2/c1-3-4-20-13-14-23(21(24)25-20)15(2)16-5-7-17(8-6-16)18-9-11-19(22)12-10-18/h3,5-12,15,20H,1,4,13-14H2,2H3
InChIKeyBWJLKSKTSJVNLP-UHFFFAOYSA-N
MW339.41 g/mol
LogP5.34
Rot. Bonds5

About 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one

3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 90891241) has the molecular formula C21H22FNO2 and a molecular weight of 339.41 g/mol. Its IUPAC name is 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID90891241
Molecular FormulaC21H22FNO2
Molecular Weight339.41 g/mol
Exact Mass339.16
IUPAC Name3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1CCN(C(C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1
InChIInChI=1S/C21H22FNO2/c1-3-4-20-13-14-23(21(24)25-20)15(2)16-5-7-17(8-6-16)18-9-11-19(22)12-10-18/h3,5-12,15,20H,1,4,13-14H2,2H3
InChIKeyBWJLKSKTSJVNLP-UHFFFAOYSA-N
XLogP5.34
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500339.41
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6-prop-2-enyl-3-[1-(4-sulfanylphenyl)ethyl]-1,3-oxazinan-2-one
CID 143755197
fluorobenzene;3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-[2-(3-fluoropyrrolidin-1-yl)ethyl]-1,3-oxazinan-2-one
CID 143755157
3-[1-(4-bromophenyl)ethyl]-5-prop-2-enyl-1,3-oxazolidin-2-one
CID 143865775
benzene;3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-6-(3-hydroxypropyl)-1,3-oxazinan-2-one
CID 143755342
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one;fluorobenzene
CID 143887004
3-[1-(4-chlorophenyl)ethyl]-6-(2-hydroxypropyl)-1,3-oxazinan-2-one
CID 143755351
3-[3-[1-(4-bromophenyl)ethyl]-2-oxo-1,3-oxazinan-6-yl]propanenitrile;fluorobenzene
CID 143755694
fluorobenzene;6-(2-hydroxy-2-methylpropyl)-3-[1-[4-(1-hydroxy-2-methylpyridin-1-ium-4-yl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143755356
N-[3-[3-[1-[4-(2,4-difluorophenyl)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propyl]methanesulfinamide
CID 143755233
3-[1-(4-bromophenyl)ethyl]-6-(2-methylprop-2-enyl)-1,3-oxazinan-2-one
CID 91027756
fluorobenzene;6-(3-hydroxypropyl)-3-[1-[4-(6-methoxy-3-pyridinyl)phenyl]ethyl]-1,3-oxazinan-2-one
CID 143755101
benzene;6-(3-hydroxypropyl)-3-[1-(4-pyridin-4-ylphenyl)ethyl]-1,3-oxazinan-2-one
CID 143755379

Frequently Asked Questions

What is the IUPAC name of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one (CID 90891241) is 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1CCN(C(C)c2ccc(-c3ccc(F)cc3)cc2)C(=O)O1.
What is the InChIKey of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is BWJLKSKTSJVNLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FNO2/c1-3-4-20-13-14-23(21(24)25-20)15(2)16-5-7-17(8-6-16)18-9-11-19(22)12-10-18/h3,5-12,15,20H,1,4,13-14H2,2H3.
What are the key properties of 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 339.41 g/mol, XLogP of 5.34, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[4-(4-fluorophenyl)phenyl]ethyl]-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 90891241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).