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]-2,2-dimethylpropanoate

C34H39F6NO5 — CID 70675095

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]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C34H39F6NO5/c1-19-28(21-13-23(33(35,36)37)15-24(14-21)34(38,39)40)46-30(43)41(19)18-22-17-31(2,3)11-10-25(22)26-12-20(8-9-27(26)44-6)16-32(4,5)29(42)45-7/h8-9,12-15,19,28H,10-11,16-18H2,1-7H3/t19-,28-/m0/s1
InChIKeyVLLXWYFKOSNWIR-VKGTZQKMSA-N
MW655.68 g/mol
LogP9.02
Rot. Bonds8

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]-2,2-dimethylpropanoate

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]-2,2-dimethylpropanoate (PubChem CID 70675095) has the molecular formula C34H39F6NO5 and a molecular weight of 655.68 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]-2,2-dimethylpropanoate.

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]-2,2-dimethylpropanoate
PubChem CID70675095
Molecular FormulaC34H39F6NO5
Molecular Weight655.68 g/mol
Exact Mass655.27
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]-2,2-dimethylpropanoate
SMILESCOC(=O)C(C)(C)Cc1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)c1
InChIInChI=1S/C34H39F6NO5/c1-19-28(21-13-23(33(35,36)37)15-24(14-21)34(38,39)40)46-30(43)41(19)18-22-17-31(2,3)11-10-25(22)26-12-20(8-9-27(26)44-6)16-32(4,5)29(42)45-7/h8-9,12-15,19,28H,10-11,16-18H2,1-7H3/t19-,28-/m0/s1
InChIKeyVLLXWYFKOSNWIR-VKGTZQKMSA-N
XLogP9.02
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.68
LogP ≤ 59.02
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]-2,2-dimethylpropanoate 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]-2,2-dimethylpropanoate?
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]-2,2-dimethylpropanoate (CID 70675095) 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]-2,2-dimethylpropanoate.
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]-2,2-dimethylpropanoate?
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]-2,2-dimethylpropanoate is COC(=O)C(C)(C)Cc1ccc(OC)c(C2=C(CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)CC(C)(C)CC2)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]-2,2-dimethylpropanoate?
The InChIKey is VLLXWYFKOSNWIR-VKGTZQKMSA-N. The full InChI is InChI=1S/C34H39F6NO5/c1-19-28(21-13-23(33(35,36)37)15-24(14-21)34(38,39)40)46-30(43)41(19)18-22-17-31(2,3)11-10-25(22)26-12-20(8-9-27(26)44-6)16-32(4,5)29(42)45-7/h8-9,12-15,19,28H,10-11,16-18H2,1-7H3/t19-,28-/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]-2,2-dimethylpropanoate?
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]-2,2-dimethylpropanoate has a molecular weight of 655.68 g/mol, XLogP of 9.02, 8 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]-2,2-dimethylpropanoate is sourced from PubChem (CID 70675095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).