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

C22H16Cl3F6NO3 — CID 161497780

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

3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one (PubChem CID 161497780) has the molecular formula C22H16Cl3F6NO3 and a molecular weight of 562.72 g/mol. Its IUPAC name is 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• PubChem CID: 161497780
• Molecular Formula: C22H16Cl3F6NO3
• Molecular Weight: 562.72 g/mol
• Exact Mass: 561.01
• IUPAC Name: 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one
• SMILES: CCC(=O)CCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F
• InChI: InChI=1S/C22H16Cl3F6NO3/c1-2-14(33)6-4-11-3-5-13(9-15(11)21(26,27)28)32-10-20(22(29,30)31,35-19(32)34)12-7-16(23)18(25)17(24)8-12/h3,5,7-9H,2,4,6,10H2,1H3
• InChIKey: MWSPQCPSZHRDAK-UHFFFAOYSA-N
• XLogP: 7.99
• TPSA: 46.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.72
LogP ≤ 5	7.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?

The IUPAC name of 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one (CID 161497780) is 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one.

What is the SMILES notation for 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?

The canonical SMILES for 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one is CCC(=O)CCc1ccc(N2CC(c3cc(Cl)c(Cl)c(Cl)c3)(C(F)(F)F)OC2=O)cc1C(F)(F)F.

What is the InChIKey of 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?

The InChIKey is MWSPQCPSZHRDAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16Cl3F6NO3/c1-2-14(33)6-4-11-3-5-13(9-15(11)21(26,27)28)32-10-20(22(29,30)31,35-19(32)34)12-7-16(23)18(25)17(24)8-12/h3,5,7-9H,2,4,6,10H2,1H3.

What are the key properties of 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one?

3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one has a molecular weight of 562.72 g/mol, XLogP of 7.99, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(3-oxopentyl)-3-(trifluoromethyl)phenyl]-5-(3,4,5-trichlorophenyl)-5-(trifluoromethyl)-1,3-oxazolidin-2-one is sourced from PubChem (CID 161497780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).