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

C37H40F3NO5 — CID 118506687

IUPACmethyl 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
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(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/C37H40F3NO5/c1-21-14-26(17-28(15-21)37(38,39)40)33-23(3)41(35(43)46-33)20-27-19-36(4,5)13-12-30(27)31-18-24(9-11-32(31)44-6)29-10-8-25(16-22(29)2)34(42)45-7/h8-11,14-18,23,33H,12-13,19-20H2,1-7H3/t23-,33-/m1/s1
InChIKeyCBOWXWXGMMFHBN-PVAZPRTOSA-N
MW635.72 g/mol
LogP9.33
Rot. Bonds7

About 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

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 (PubChem CID 118506687) has the molecular formula C37H40F3NO5 and a molecular weight of 635.72 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Namemethyl 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
PubChem CID118506687
Molecular FormulaC37H40F3NO5
Molecular Weight635.72 g/mol
Exact Mass635.29
IUPAC Namemethyl 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
SMILESCOC(=O)c1ccc(-c2ccc(OC)c(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/C37H40F3NO5/c1-21-14-26(17-28(15-21)37(38,39)40)33-23(3)41(35(43)46-33)20-27-19-36(4,5)13-12-30(27)31-18-24(9-11-32(31)44-6)29-10-8-25(16-22(29)2)34(42)45-7/h8-11,14-18,23,33H,12-13,19-20H2,1-7H3/t23-,33-/m1/s1
InChIKeyCBOWXWXGMMFHBN-PVAZPRTOSA-N
XLogP9.33
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.72
LogP ≤ 59.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC(=O)c1ccc(-c2ccc(OC)c(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-[[(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?
The InChIKey is CBOWXWXGMMFHBN-PVAZPRTOSA-N. The full InChI is InChI=1S/C37H40F3NO5/c1-21-14-26(17-28(15-21)37(38,39)40)33-23(3)41(35(43)46-33)20-27-19-36(4,5)13-12-30(27)31-18-24(9-11-32(31)44-6)29-10-8-25(16-22(29)2)34(42)45-7/h8-11,14-18,23,33H,12-13,19-20H2,1-7H3/t23-,33-/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 635.72 g/mol, XLogP of 9.33, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 118506687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).