methyl 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]-2-methylphenyl]-3-methylbenzoate

C37H40F3NO4 — CID 118506788

IUPACmethyl 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]-2-methylphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)ccc2C)c(C)c1
InChIInChI=1S/C37H40F3NO4/c1-21-14-27(17-29(15-21)37(38,39)40)33-24(4)41(35(43)45-33)20-28-19-36(5,6)13-12-31(28)25-9-8-22(2)32(18-25)30-11-10-26(16-23(30)3)34(42)44-7/h8-11,14-18,24,33H,12-13,19-20H2,1-7H3/t24-,33-/m0/s1
InChIKeyOXUBXUUMOAUYCP-RBBQXQBVSA-N
MW619.72 g/mol
LogP9.63
Rot. Bonds6

About methyl 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]-2-methylphenyl]-3-methylbenzoate

methyl 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]-2-methylphenyl]-3-methylbenzoate (PubChem CID 118506788) has the molecular formula C37H40F3NO4 and a molecular weight of 619.72 g/mol. Its IUPAC name is methyl 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]-2-methylphenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 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]-2-methylphenyl]-3-methylbenzoate
PubChem CID118506788
Molecular FormulaC37H40F3NO4
Molecular Weight619.72 g/mol
Exact Mass619.29
IUPAC Namemethyl 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]-2-methylphenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)ccc2C)c(C)c1
InChIInChI=1S/C37H40F3NO4/c1-21-14-27(17-29(15-21)37(38,39)40)33-24(4)41(35(43)45-33)20-28-19-36(5,6)13-12-31(28)25-9-8-22(2)32(18-25)30-11-10-26(16-23(30)3)34(42)44-7/h8-11,14-18,24,33H,12-13,19-20H2,1-7H3/t24-,33-/m0/s1
InChIKeyOXUBXUUMOAUYCP-RBBQXQBVSA-N
XLogP9.63
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.72
LogP ≤ 59.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze methyl 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]-2-methylphenyl]-3-methylbenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 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]-2-methylphenyl]-3-methylbenzoate?
The IUPAC name of methyl 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]-2-methylphenyl]-3-methylbenzoate (CID 118506788) is methyl 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]-2-methylphenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 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]-2-methylphenyl]-3-methylbenzoate?
The canonical SMILES for methyl 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]-2-methylphenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)ccc2C)c(C)c1.
What is the InChIKey of methyl 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]-2-methylphenyl]-3-methylbenzoate?
The InChIKey is OXUBXUUMOAUYCP-RBBQXQBVSA-N. The full InChI is InChI=1S/C37H40F3NO4/c1-21-14-27(17-29(15-21)37(38,39)40)33-24(4)41(35(43)45-33)20-28-19-36(5,6)13-12-31(28)25-9-8-22(2)32(18-25)30-11-10-26(16-23(30)3)34(42)44-7/h8-11,14-18,24,33H,12-13,19-20H2,1-7H3/t24-,33-/m0/s1.
What are the key properties of methyl 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]-2-methylphenyl]-3-methylbenzoate?
methyl 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]-2-methylphenyl]-3-methylbenzoate has a molecular weight of 619.72 g/mol, XLogP of 9.63, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 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]-2-methylphenyl]-3-methylbenzoate is sourced from PubChem (CID 118506788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).