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

C29H24BrF6NO6 — CID 58237490

IUPACmethyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(Oc2ccc(Br)cc2CN2C(=O)O[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C)c1
InChIInChI=1S/C29H24BrF6NO6/c1-15-26(17-10-19(28(31,32)33)13-20(11-17)29(34,35)36)43-27(39)37(15)14-18-12-21(30)5-7-22(18)42-24-8-16(9-25(38)41-3)4-6-23(24)40-2/h4-8,10-13,15,26H,9,14H2,1-3H3/t15-,26-/m1/s1
InChIKeyYOCYUJMOZQNHON-PVPMGCCUSA-N
MW676.40 g/mol
LogP8.09
Rot. Bonds8

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

methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate (PubChem CID 58237490) has the molecular formula C29H24BrF6NO6 and a molecular weight of 676.40 g/mol. Its IUPAC name is methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate
PubChem CID58237490
Molecular FormulaC29H24BrF6NO6
Molecular Weight676.40 g/mol
Exact Mass675.07
IUPAC Namemethyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate
SMILESCOC(=O)Cc1ccc(OC)c(Oc2ccc(Br)cc2CN2C(=O)O[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C)c1
InChIInChI=1S/C29H24BrF6NO6/c1-15-26(17-10-19(28(31,32)33)13-20(11-17)29(34,35)36)43-27(39)37(15)14-18-12-21(30)5-7-22(18)42-24-8-16(9-25(38)41-3)4-6-23(24)40-2/h4-8,10-13,15,26H,9,14H2,1-3H3/t15-,26-/m1/s1
InChIKeyYOCYUJMOZQNHON-PVPMGCCUSA-N
XLogP8.09
TPSA74.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.40
LogP ≤ 58.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

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Launch Full Analysis

Related Compounds

methyl 2-[4-hydroxy-3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
CID 67105870
(4R,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[5-bromo-2-(4-fluoro-2-methoxy-5-propan-2-ylphenyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87121657
CID 89164293
CID 89164293
2-[3-[2-[[(4S,5S)-4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]-4-(trifluoromethyl)phenoxy]-4-phenylmethoxyphenyl]acetic acid
CID 67105404
N-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-4-methoxyphenyl]acetamide
CID 89052312
methyl 2-[3-[2-[(4-methyl-2-oxo-5-phenyl-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenyl]phenyl]acetate
CID 66891382
(4R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-iodo-5-(trifluoromethyl)phenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 87542865
3-[2-[[5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]cyclohexen-1-yl]-N-ethyl-4-methoxybenzamide
CID 121403962
methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
CID 143849693
3-[3-[2-[[(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-6-chloro-3-pyridinyl]-4-methoxyphenyl]propanoic acid
CID 131734393
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-methoxyphenoxy]butanoic acid
CID 145448178
(4S,5R)-5-[3,5-bis(trifluoromethyl)phenyl]-3-[[2-(2-methoxy-5-methylsulfinylphenyl)-5-methylphenyl]methyl]-4-methyl-1,3-oxazolidin-2-one
CID 88580282

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate?
The IUPAC name of methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate (CID 58237490) is methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate.
What is the SMILES notation for methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate?
The canonical SMILES for methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate is COC(=O)Cc1ccc(OC)c(Oc2ccc(Br)cc2CN2C(=O)O[C@@H](c3cc(C(F)(F)F)cc(C(F)(F)F)c3)[C@H]2C)c1.
What is the InChIKey of methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate?
The InChIKey is YOCYUJMOZQNHON-PVPMGCCUSA-N. The full InChI is InChI=1S/C29H24BrF6NO6/c1-15-26(17-10-19(28(31,32)33)13-20(11-17)29(34,35)36)43-27(39)37(15)14-18-12-21(30)5-7-22(18)42-24-8-16(9-25(38)41-3)4-6-23(24)40-2/h4-8,10-13,15,26H,9,14H2,1-3H3/t15-,26-/m1/s1.
What are the key properties of methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate?
methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate has a molecular weight of 676.40 g/mol, XLogP of 8.09, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[2-[[(4R,5S)-5-[3,5-bis(trifluoromethyl)phenyl]-4-methyl-2-oxo-1,3-oxazolidin-3-yl]methyl]-4-bromophenoxy]-4-methoxyphenyl]acetate is sourced from PubChem (CID 58237490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).