(4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

C26H22ClF3INO2 — CID 58355924

About (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one

(4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (PubChem CID 58355924) has the molecular formula C26H22ClF3INO2 and a molecular weight of 599.82 g/mol. Its IUPAC name is (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

Molecular Properties

• Compound Name: (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• PubChem CID: 58355924
• Molecular Formula: C26H22ClF3INO2
• Molecular Weight: 599.82 g/mol
• Exact Mass: 599.03
• IUPAC Name: (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one
• SMILES: Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(I)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1
• InChI: InChI=1S/C26H22ClF3INO2/c1-14-4-6-21(22-12-20(31)5-7-23(22)27)18(8-14)13-32-16(3)24(34-25(32)33)17-9-15(2)10-19(11-17)26(28,29)30/h4-12,16,24H,13H2,1-3H3/t16-,24-/m0/s1
• InChIKey: JGOXUKYSUDDOEP-FYSMJZIKSA-N
• XLogP: 8.33
• TPSA: 29.54 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	599.82
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The IUPAC name of (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one (CID 58355924) is (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one.

What is the SMILES notation for (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The canonical SMILES for (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is Cc1cc([C@H]2OC(=O)N(Cc3cc(C)ccc3-c3cc(I)ccc3Cl)[C@H]2C)cc(C(F)(F)F)c1.

What is the InChIKey of (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

The InChIKey is JGOXUKYSUDDOEP-FYSMJZIKSA-N. The full InChI is InChI=1S/C26H22ClF3INO2/c1-14-4-6-21(22-12-20(31)5-7-23(22)27)18(8-14)13-32-16(3)24(34-25(32)33)17-9-15(2)10-19(11-17)26(28,29)30/h4-12,16,24H,13H2,1-3H3/t16-,24-/m0/s1.

What are the key properties of (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one?

(4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one has a molecular weight of 599.82 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for (4S,5R)-3-[[2-(2-chloro-5-iodophenyl)-5-methylphenyl]methyl]-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 58355924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).