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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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).