4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid

C37H37F6NO6 — CID 118506758

About 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid

4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid (PubChem CID 118506758) has the molecular formula C37H37F6NO6 and a molecular weight of 705.69 g/mol. Its IUPAC name is 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid.

Molecular Properties

• Compound Name: 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid
• PubChem CID: 118506758
• Molecular Formula: C37H37F6NO6
• Molecular Weight: 705.69 g/mol
• Exact Mass: 705.25
• IUPAC Name: 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid
• SMILES: COc1cc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c(OC)cc2C(F)(F)F)ccc1C(=O)O
• InChI: InChI=1S/C37H37F6NO6/c1-19-11-22(13-24(12-19)36(38,39)40)32-20(2)44(34(47)50-32)18-23-17-35(3,4)10-9-25(23)28-15-27(29(37(41,42)43)16-31(28)49-6)21-7-8-26(33(45)46)30(14-21)48-5/h7-8,11-16,20,32H,9-10,17-18H2,1-6H3,(H,45,46)/t20-,32-/m0/s1
• InChIKey: RCTMOFLBDIEPSB-WEZXKFLESA-N
• XLogP: 9.96
• TPSA: 85.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.69
LogP ≤ 5	9.96
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid?

The IUPAC name of 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid (CID 118506758) is 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid.

What is the SMILES notation for 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid?

The canonical SMILES for 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid is COc1cc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c(OC)cc2C(F)(F)F)ccc1C(=O)O.

What is the InChIKey of 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid?

The InChIKey is RCTMOFLBDIEPSB-WEZXKFLESA-N. The full InChI is InChI=1S/C37H37F6NO6/c1-19-11-22(13-24(12-19)36(38,39)40)32-20(2)44(34(47)50-32)18-23-17-35(3,4)10-9-25(23)28-15-27(29(37(41,42)43)16-31(28)49-6)21-7-8-26(33(45)46)30(14-21)48-5/h7-8,11-16,20,32H,9-10,17-18H2,1-6H3,(H,45,46)/t20-,32-/m0/s1.

What are the key properties of 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid?

4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid has a molecular weight of 705.69 g/mol, XLogP of 9.96, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[5-[4,4-dimethyl-2-[[(4S,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxy-2-(trifluoromethyl)phenyl]-2-methoxybenzoic acid is sourced from PubChem (CID 118506758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).