methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate

C36H37F3N2O7 — CID 118506705

About methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate

methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate (PubChem CID 118506705) has the molecular formula C36H37F3N2O7 and a molecular weight of 666.69 g/mol. Its IUPAC name is methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate.

Molecular Properties

• Compound Name: methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate
• PubChem CID: 118506705
• Molecular Formula: C36H37F3N2O7
• Molecular Weight: 666.69 g/mol
• Exact Mass: 666.26
• IUPAC Name: methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate
• SMILES: COC(=O)c1ccc(-c2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c([N+](=O)[O-])c1
• InChI: InChI=1S/C36H37F3N2O7/c1-20-13-24(15-26(14-20)36(37,38)39)32-21(2)40(34(43)48-32)19-25-18-35(3,4)12-11-27(25)29-16-22(8-10-31(29)46-5)28-9-7-23(33(42)47-6)17-30(28)41(44)45/h7-10,13-17,21,32H,11-12,18-19H2,1-6H3/t21-,32-/m0/s1
• InChIKey: GZSKIOLZTYWKKD-MNAQKMTRSA-N
• XLogP: 8.93
• TPSA: 108.21 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	666.69
LogP ≤ 5	8.93
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate?

The IUPAC name of methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate (CID 118506705) is methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate.

What is the SMILES notation for methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate?

The canonical SMILES for methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate is COC(=O)c1ccc(-c2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c([N+](=O)[O-])c1.

What is the InChIKey of methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate?

The InChIKey is GZSKIOLZTYWKKD-MNAQKMTRSA-N. The full InChI is InChI=1S/C36H37F3N2O7/c1-20-13-24(15-26(14-20)36(37,38)39)32-21(2)40(34(43)48-32)19-25-18-35(3,4)12-11-27(25)29-16-22(8-10-31(29)46-5)28-9-7-23(33(42)47-6)17-30(28)41(44)45/h7-10,13-17,21,32H,11-12,18-19H2,1-6H3/t21-,32-/m0/s1.

What are the key properties of methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate?

methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate has a molecular weight of 666.69 g/mol, XLogP of 8.93, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 4-[3-[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-methoxyphenyl]-3-nitrobenzoate is sourced from PubChem (CID 118506705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).