methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate

C36H35F6NO5 — CID 77105119

IUPACmethyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c1
InChIInChI=1S/C36H35F6NO5/c1-20-31(24-14-26(35(37,38)39)17-27(15-24)36(40,41)42)48-33(45)43(20)19-25-18-34(2,3)12-11-28(25)29-16-22(9-10-30(29)46-4)21-7-6-8-23(13-21)32(44)47-5/h6-10,13-17,20,31H,11-12,18-19H2,1-5H3/t20-,31-/m0/s1
InChIKeyZSBJMQUXOTYEDY-GEFUHLBYSA-N
MW675.67 g/mol
LogP9.73
Rot. Bonds7

About methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate

methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate (PubChem CID 77105119) has the molecular formula C36H35F6NO5 and a molecular weight of 675.67 g/mol. Its IUPAC name is methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate.

Molecular Properties

Compound Namemethyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate
PubChem CID77105119
Molecular FormulaC36H35F6NO5
Molecular Weight675.67 g/mol
Exact Mass675.24
IUPAC Namemethyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate
SMILESCOC(=O)c1cccc(-c2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c1
InChIInChI=1S/C36H35F6NO5/c1-20-31(24-14-26(35(37,38)39)17-27(15-24)36(40,41)42)48-33(45)43(20)19-25-18-34(2,3)12-11-28(25)29-16-22(9-10-30(29)46-4)21-7-6-8-23(13-21)32(44)47-5/h6-10,13-17,20,31H,11-12,18-19H2,1-5H3/t20-,31-/m0/s1
InChIKeyZSBJMQUXOTYEDY-GEFUHLBYSA-N
XLogP9.73
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.67
LogP ≤ 59.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate?
The IUPAC name of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate (CID 77105119) is methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate.
What is the SMILES notation for methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate?
The canonical SMILES for methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate is COC(=O)c1cccc(-c2ccc(OC)c(C3=C(CN4C(=O)O[C@H](c5cc(C(F)(F)F)cc(C(F)(F)F)c5)[C@@H]4C)CC(C)(C)CC3)c2)c1.
What is the InChIKey of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate?
The InChIKey is ZSBJMQUXOTYEDY-GEFUHLBYSA-N. The full InChI is InChI=1S/C36H35F6NO5/c1-20-31(24-14-26(35(37,38)39)17-27(15-24)36(40,41)42)48-33(45)43(20)19-25-18-34(2,3)12-11-28(25)29-16-22(9-10-30(29)46-4)21-7-6-8-23(13-21)32(44)47-5/h6-10,13-17,20,31H,11-12,18-19H2,1-5H3/t20-,31-/m0/s1.
What are the key properties of methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate?
methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate has a molecular weight of 675.67 g/mol, XLogP of 9.73, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxyphenyl]benzoate is sourced from PubChem (CID 77105119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).