methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

C20H17BrF3NO5 — CID 58237483

IUPACmethyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Oc2ccc(C(F)(F)F)cc2CN2CCOC2=O)ccc1Br
InChIInChI=1S/C20H17BrF3NO5/c1-28-18(26)10-12-9-15(3-4-16(12)21)30-17-5-2-14(20(22,23)24)8-13(17)11-25-6-7-29-19(25)27/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyFFYJVCYLWHXZPR-UHFFFAOYSA-N
MW488.26 g/mol
LogP4.93
Rot. Bonds6

About methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate

methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (PubChem CID 58237483) has the molecular formula C20H17BrF3NO5 and a molecular weight of 488.26 g/mol. Its IUPAC name is methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
PubChem CID58237483
Molecular FormulaC20H17BrF3NO5
Molecular Weight488.26 g/mol
Exact Mass487.02
IUPAC Namemethyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cc(Oc2ccc(C(F)(F)F)cc2CN2CCOC2=O)ccc1Br
InChIInChI=1S/C20H17BrF3NO5/c1-28-18(26)10-12-9-15(3-4-16(12)21)30-17-5-2-14(20(22,23)24)8-13(17)11-25-6-7-29-19(25)27/h2-5,8-9H,6-7,10-11H2,1H3
InChIKeyFFYJVCYLWHXZPR-UHFFFAOYSA-N
XLogP4.93
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.26
LogP ≤ 54.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate (CID 58237483) is methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is COC(=O)Cc1cc(Oc2ccc(C(F)(F)F)cc2CN2CCOC2=O)ccc1Br.
What is the InChIKey of methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
The InChIKey is FFYJVCYLWHXZPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrF3NO5/c1-28-18(26)10-12-9-15(3-4-16(12)21)30-17-5-2-14(20(22,23)24)8-13(17)11-25-6-7-29-19(25)27/h2-5,8-9H,6-7,10-11H2,1H3.
What are the key properties of methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate?
methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate has a molecular weight of 488.26 g/mol, XLogP of 4.93, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[2-bromo-5-[2-[(2-oxo-1,3-oxazolidin-3-yl)methyl]-4-(trifluoromethyl)phenoxy]phenyl]acetate is sourced from PubChem (CID 58237483), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).