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]phenyl]-3-methylbenzoate

C36H38F3NO4 — CID 118506686

IUPACmethyl 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]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cccc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C)c1
InChIInChI=1S/C36H38F3NO4/c1-21-14-27(18-29(15-21)36(37,38)39)32-23(3)40(34(42)44-32)20-28-19-35(4,5)13-12-31(28)25-9-7-8-24(17-25)30-11-10-26(16-22(30)2)33(41)43-6/h7-11,14-18,23,32H,12-13,19-20H2,1-6H3/t23-,32-/m0/s1
InChIKeyBQIIACYMOBFHQA-UDNBHOFDSA-N
MW605.70 g/mol
LogP9.32
Rot. Bonds6

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]phenyl]-3-methylbenzoate

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]phenyl]-3-methylbenzoate (PubChem CID 118506686) has the molecular formula C36H38F3NO4 and a molecular weight of 605.70 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]phenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 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]phenyl]-3-methylbenzoate
PubChem CID118506686
Molecular FormulaC36H38F3NO4
Molecular Weight605.70 g/mol
Exact Mass605.28
IUPAC Namemethyl 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]phenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2cccc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C)c1
InChIInChI=1S/C36H38F3NO4/c1-21-14-27(18-29(15-21)36(37,38)39)32-23(3)40(34(42)44-32)20-28-19-35(4,5)13-12-31(28)25-9-7-8-24(17-25)30-11-10-26(16-22(30)2)33(41)43-6/h7-11,14-18,23,32H,12-13,19-20H2,1-6H3/t23-,32-/m0/s1
InChIKeyBQIIACYMOBFHQA-UDNBHOFDSA-N
XLogP9.32
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.70
LogP ≤ 59.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 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]phenyl]-3-methylbenzoate with MolForge

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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]phenyl]-3-methylbenzoate?
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]phenyl]-3-methylbenzoate (CID 118506686) 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]phenyl]-3-methylbenzoate.
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]phenyl]-3-methylbenzoate?
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]phenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2cccc(C3=C(CN4C(=O)O[C@H](c5cc(C)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c(C)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]phenyl]-3-methylbenzoate?
The InChIKey is BQIIACYMOBFHQA-UDNBHOFDSA-N. The full InChI is InChI=1S/C36H38F3NO4/c1-21-14-27(18-29(15-21)36(37,38)39)32-23(3)40(34(42)44-32)20-28-19-35(4,5)13-12-31(28)25-9-7-8-24(17-25)30-11-10-26(16-22(30)2)33(41)43-6/h7-11,14-18,23,32H,12-13,19-20H2,1-6H3/t23-,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]phenyl]-3-methylbenzoate?
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]phenyl]-3-methylbenzoate has a molecular weight of 605.70 g/mol, XLogP of 9.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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]phenyl]-3-methylbenzoate is sourced from PubChem (CID 118506686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).