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

C25H21F2NO2 — CID 25182139

IUPAC3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1
InChIInChI=1S/C25H21F2NO2/c1-2-13-25(19-8-4-3-5-9-19)14-15-28(24(29)30-25)21-10-6-7-18(16-21)22-12-11-20(26)17-23(22)27/h2-12,16-17H,1,13-15H2
InChIKeyNAJQWCLNVIYERJ-UHFFFAOYSA-N
MW405.44 g/mol
LogP6.45
Rot. Bonds5

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

3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one (PubChem CID 25182139) has the molecular formula C25H21F2NO2 and a molecular weight of 405.44 g/mol. Its IUPAC name is 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one.

Molecular Properties

Compound Name3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
PubChem CID25182139
Molecular FormulaC25H21F2NO2
Molecular Weight405.44 g/mol
Exact Mass405.15
IUPAC Name3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one
SMILESC=CCC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1
InChIInChI=1S/C25H21F2NO2/c1-2-13-25(19-8-4-3-5-9-19)14-15-28(24(29)30-25)21-10-6-7-18(16-21)22-12-11-20(26)17-23(22)27/h2-12,16-17H,1,13-15H2
InChIKeyNAJQWCLNVIYERJ-UHFFFAOYSA-N
XLogP6.45
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500405.44
LogP ≤ 56.45
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-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The IUPAC name of 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one (CID 25182139) is 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one.
What is the SMILES notation for 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The canonical SMILES for 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one is C=CCC1(c2ccccc2)CCN(c2cccc(-c3ccc(F)cc3F)c2)C(=O)O1.
What is the InChIKey of 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
The InChIKey is NAJQWCLNVIYERJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21F2NO2/c1-2-13-25(19-8-4-3-5-9-19)14-15-28(24(29)30-25)21-10-6-7-18(16-21)22-12-11-20(26)17-23(22)27/h2-12,16-17H,1,13-15H2.
What are the key properties of 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one?
3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one has a molecular weight of 405.44 g/mol, XLogP of 6.45, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(2,4-difluorophenyl)phenyl]-6-phenyl-6-prop-2-enyl-1,3-oxazinan-2-one is sourced from PubChem (CID 25182139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).