3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene

C24H30F3NO5 — CID 143755706

IUPAC3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene
SMILESCC.CC(c1ccc(OC(F)F)cc1)N1CCC(CCC(=O)O)OC1=O.Fc1ccccc1
InChIInChI=1S/C16H19F2NO5.C6H5F.C2H6/c1-10(11-2-4-12(5-3-11)23-15(17)18)19-9-8-13(24-16(19)22)6-7-14(20)21;7-6-4-2-1-3-5-6;1-2/h2-5,10,13,15H,6-9H2,1H3,(H,20,21);1-5H;1-2H3
InChIKeyIXOZLLFCMPOCSI-UHFFFAOYSA-N
MW469.50 g/mol
LogP6.28
Rot. Bonds7

About 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene

3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene (PubChem CID 143755706) has the molecular formula C24H30F3NO5 and a molecular weight of 469.50 g/mol. Its IUPAC name is 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene.

Molecular Properties

Compound Name3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene
PubChem CID143755706
Molecular FormulaC24H30F3NO5
Molecular Weight469.50 g/mol
Exact Mass469.21
IUPAC Name3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene
SMILESCC.CC(c1ccc(OC(F)F)cc1)N1CCC(CCC(=O)O)OC1=O.Fc1ccccc1
InChIInChI=1S/C16H19F2NO5.C6H5F.C2H6/c1-10(11-2-4-12(5-3-11)23-15(17)18)19-9-8-13(24-16(19)22)6-7-14(20)21;7-6-4-2-1-3-5-6;1-2/h2-5,10,13,15H,6-9H2,1H3,(H,20,21);1-5H;1-2H3
InChIKeyIXOZLLFCMPOCSI-UHFFFAOYSA-N
XLogP6.28
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.50
LogP ≤ 56.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene?
The IUPAC name of 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene (CID 143755706) is 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene.
What is the SMILES notation for 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene?
The canonical SMILES for 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene is CC.CC(c1ccc(OC(F)F)cc1)N1CCC(CCC(=O)O)OC1=O.Fc1ccccc1.
What is the InChIKey of 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene?
The InChIKey is IXOZLLFCMPOCSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19F2NO5.C6H5F.C2H6/c1-10(11-2-4-12(5-3-11)23-15(17)18)19-9-8-13(24-16(19)22)6-7-14(20)21;7-6-4-2-1-3-5-6;1-2/h2-5,10,13,15H,6-9H2,1H3,(H,20,21);1-5H;1-2H3.
What are the key properties of 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene?
3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene has a molecular weight of 469.50 g/mol, XLogP of 6.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[1-[4-(difluoromethoxy)phenyl]ethyl]-2-oxo-1,3-oxazinan-6-yl]propanoic acid;ethane;fluorobenzene is sourced from PubChem (CID 143755706), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).