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

C36H32F9NO4 — CID 130179755

IUPACmethyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4C)CC(C)(C)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H32F9NO4/c1-19-30(24-14-27(35(40,41)42)16-28(15-24)36(43,44)45)50-32(48)46(19)18-25-17-33(2,3)10-9-29(25)23-11-22(12-26(13-23)34(37,38)39)20-5-7-21(8-6-20)31(47)49-4/h5-8,11-16,19,30H,9-10,17-18H2,1-4H3
InChIKeyKZPWASXZECSLFZ-UHFFFAOYSA-N
MW713.64 g/mol
LogP10.74
Rot. Bonds6

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

methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate (PubChem CID 130179755) has the molecular formula C36H32F9NO4 and a molecular weight of 713.64 g/mol. Its IUPAC name is methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate
PubChem CID130179755
Molecular FormulaC36H32F9NO4
Molecular Weight713.64 g/mol
Exact Mass713.22
IUPAC Namemethyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate
SMILESCOC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4C)CC(C)(C)CC3)cc(C(F)(F)F)c2)cc1
InChIInChI=1S/C36H32F9NO4/c1-19-30(24-14-27(35(40,41)42)16-28(15-24)36(43,44)45)50-32(48)46(19)18-25-17-33(2,3)10-9-29(25)23-11-22(12-26(13-23)34(37,38)39)20-5-7-21(8-6-20)31(47)49-4/h5-8,11-16,19,30H,9-10,17-18H2,1-4H3
InChIKeyKZPWASXZECSLFZ-UHFFFAOYSA-N
XLogP10.74
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.64
LogP ≤ 510.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Launch Full Analysis

Related Compounds

methyl 4-[5-[2-[[(4S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-2-fluorophenyl]benzoate
CID 130179792
methyl 4-[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-fluorophenyl]benzoate
CID 90317505
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]-5-(trifluoromethyl)phenyl]-3-methylbenzoate
CID 118506838
4-[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]-5-(trifluoromethyl)phenyl]-3-fluorobenzoic acid
CID 90317347
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]-4-methoxy-2-(trifluoromethyl)phenyl]benzoate
CID 118506733
methyl 4-[5-[2-[[(5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-4-methoxy-2-methylphenyl]-3-methylbenzoate
CID 130180305
methyl 4-[4-[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]-5-methoxypyrimidin-2-yl]benzoate
CID 118506751
methyl 4-[3-[4,4-dimethyl-2-[[(4R,5R)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 118506691
methyl 4-[3-[4,4-dimethyl-2-[[(4R,5S)-4-methyl-5-[3-methyl-5-(trifluoromethyl)phenyl]-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]-3-methylbenzoate
CID 118506687
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(3-chloro-4-fluorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 90317247
methyl 4-[4-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-methoxypyrimidin-2-yl]-3-methylbenzoate
CID 77106512
methyl 4-[5-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-6-methoxy-3-pyridinyl]-3-prop-1-en-2-ylbenzoate
CID 90327826

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate?
The IUPAC name of methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate (CID 130179755) is methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate.
What is the SMILES notation for methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate?
The canonical SMILES for methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate is COC(=O)c1ccc(-c2cc(C3=C(CN4C(=O)OC(c5cc(C(F)(F)F)cc(C(F)(F)F)c5)C4C)CC(C)(C)CC3)cc(C(F)(F)F)c2)cc1.
What is the InChIKey of methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate?
The InChIKey is KZPWASXZECSLFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H32F9NO4/c1-19-30(24-14-27(35(40,41)42)16-28(15-24)36(43,44)45)50-32(48)46(19)18-25-17-33(2,3)10-9-29(25)23-11-22(12-26(13-23)34(37,38)39)20-5-7-21(8-6-20)31(47)49-4/h5-8,11-16,19,30H,9-10,17-18H2,1-4H3.
What are the key properties of methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate?
methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate has a molecular weight of 713.64 g/mol, XLogP of 10.74, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4,4-dimethylcyclohexen-1-yl]-5-(trifluoromethyl)phenyl]benzoate is sourced from PubChem (CID 130179755), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).