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

C35H25ClF9NO4 — CID 25010230

IUPACmethyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C35H25ClF9NO4/c1-17-10-20(31(47)49-3)4-7-26(17)19-5-9-29(36)28(14-19)27-8-6-23(33(37,38)39)13-22(27)16-46-18(2)30(50-32(46)48)21-11-24(34(40,41)42)15-25(12-21)35(43,44)45/h4-15,18,30H,16H2,1-3H3/t18-,30-/m0/s1
InChIKeyAEJXWKMOLFBPPN-PBYQXAPXSA-N
MW730.02 g/mol
LogP10.91
Rot. Bonds6

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

methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate (PubChem CID 25010230) has the molecular formula C35H25ClF9NO4 and a molecular weight of 730.02 g/mol. Its IUPAC name is methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate.

Molecular Properties

Compound Namemethyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate
PubChem CID25010230
Molecular FormulaC35H25ClF9NO4
Molecular Weight730.02 g/mol
Exact Mass729.13
IUPAC Namemethyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate
SMILESCOC(=O)c1ccc(-c2ccc(Cl)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1
InChIInChI=1S/C35H25ClF9NO4/c1-17-10-20(31(47)49-3)4-7-26(17)19-5-9-29(36)28(14-19)27-8-6-23(33(37,38)39)13-22(27)16-46-18(2)30(50-32(46)48)21-11-24(34(40,41)42)15-25(12-21)35(43,44)45/h4-15,18,30H,16H2,1-3H3/t18-,30-/m0/s1
InChIKeyAEJXWKMOLFBPPN-PBYQXAPXSA-N
XLogP10.91
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.02
LogP ≤ 510.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate?
The IUPAC name of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate (CID 25010230) is methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate.
What is the SMILES notation for methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate?
The canonical SMILES for methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate is COC(=O)c1ccc(-c2ccc(Cl)c(-c3ccc(C(F)(F)F)cc3CN3C(=O)O[C@H](c4cc(C(F)(F)F)cc(C(F)(F)F)c4)[C@@H]3C)c2)c(C)c1.
What is the InChIKey of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate?
The InChIKey is AEJXWKMOLFBPPN-PBYQXAPXSA-N. The full InChI is InChI=1S/C35H25ClF9NO4/c1-17-10-20(31(47)49-3)4-7-26(17)19-5-9-29(36)28(14-19)27-8-6-23(33(37,38)39)13-22(27)16-46-18(2)30(50-32(46)48)21-11-24(34(40,41)42)15-25(12-21)35(43,44)45/h4-15,18,30H,16H2,1-3H3/t18-,30-/m0/s1.
What are the key properties of methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate?
methyl 4-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate has a molecular weight of 730.02 g/mol, XLogP of 10.91, 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-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenyl]-4-chlorophenyl]-3-methylbenzoate is sourced from PubChem (CID 25010230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).