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

C36H38F3NO5 — CID 118506690

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

4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid (PubChem CID 118506690) has the molecular formula C36H38F3NO5 and a molecular weight of 621.70 g/mol. Its IUPAC name is 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

Molecular Properties

• Compound Name: 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• PubChem CID: 118506690
• Molecular Formula: C36H38F3NO5
• Molecular Weight: 621.70 g/mol
• Exact Mass: 621.27
• IUPAC Name: 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid
• SMILES: COc1ccc(-c2ccc(C(=O)O)cc2C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@H]2C)CC(C)(C)CC1
• InChI: InChI=1S/C36H38F3NO5/c1-20-13-25(16-27(14-20)36(37,38)39)32-22(3)40(34(43)45-32)19-26-18-35(4,5)12-11-29(26)30-17-23(8-10-31(30)44-6)28-9-7-24(33(41)42)15-21(28)2/h7-10,13-17,22,32H,11-12,18-19H2,1-6H3,(H,41,42)/t22-,32+/m1/s1
• InChIKey: QSOHMFSUUGQTET-KCEHZKJRSA-N
• XLogP: 9.24
• TPSA: 76.07 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.70
LogP ≤ 5	9.24
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

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

The IUPAC name of 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid (CID 118506690) is 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid.

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

The canonical SMILES for 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid is COc1ccc(-c2ccc(C(=O)O)cc2C)cc1C1=C(CN2C(=O)O[C@H](c3cc(C)cc(C(F)(F)F)c3)[C@H]2C)CC(C)(C)CC1.

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

The InChIKey is QSOHMFSUUGQTET-KCEHZKJRSA-N. The full InChI is InChI=1S/C36H38F3NO5/c1-20-13-25(16-27(14-20)36(37,38)39)32-22(3)40(34(43)45-32)19-26-18-35(4,5)12-11-29(26)30-17-23(8-10-31(30)44-6)28-9-7-24(33(41)42)15-21(28)2/h7-10,13-17,22,32H,11-12,18-19H2,1-6H3,(H,41,42)/t22-,32+/m1/s1.

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

4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid has a molecular weight of 621.70 g/mol, XLogP of 9.24, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoic acid is sourced from PubChem (CID 118506690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).