3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

C22H19Cl3F3NO3 — CID 58319551

IUPAC3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)CC(C)c1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1
InChIInChI=1S/C22H19Cl3F3NO3/c1-3-16(30)8-12(2)13-4-6-15(7-5-13)29-11-21(22(26,27)28,32-20(29)31)14-9-17(23)19(25)18(24)10-14/h4-7,9-10,12H,3,8,11H2,1-2H3
InChIKeyLJRGZVNSLGZITI-UHFFFAOYSA-N
MW508.75 g/mol
LogP7.53
Rot. Bonds6

About 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one

3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 58319551) has the molecular formula C22H19Cl3F3NO3 and a molecular weight of 508.75 g/mol. Its IUPAC name is 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
PubChem CID58319551
Molecular FormulaC22H19Cl3F3NO3
Molecular Weight508.75 g/mol
Exact Mass507.04
IUPAC Name3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
SMILESCCC(=O)CC(C)c1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1
InChIInChI=1S/C22H19Cl3F3NO3/c1-3-16(30)8-12(2)13-4-6-15(7-5-13)29-11-21(22(26,27)28,32-20(29)31)14-9-17(23)19(25)18(24)10-14/h4-7,9-10,12H,3,8,11H2,1-2H3
InChIKeyLJRGZVNSLGZITI-UHFFFAOYSA-N
XLogP7.53
TPSA46.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.75
LogP ≤ 57.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The IUPAC name of 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 58319551) is 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one.
What is the SMILES notation for 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The canonical SMILES for 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one is CCC(=O)CC(C)c1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1.
What is the InChIKey of 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
The InChIKey is LJRGZVNSLGZITI-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19Cl3F3NO3/c1-3-16(30)8-12(2)13-4-6-15(7-5-13)29-11-21(22(26,27)28,32-20(29)31)14-9-17(23)19(25)18(24)10-14/h4-7,9-10,12H,3,8,11H2,1-2H3.
What are the key properties of 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?
3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 508.75 g/mol, XLogP of 7.53, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-oxohexan-2-yl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 58319551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).