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

C25H22BrNO5 — CID 58237634

IUPACmethyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(Br)cc2CN2C[C@H](c3ccccc3)OC2=O)c1
InChIInChI=1S/C25H22BrNO5/c1-30-24(28)13-17-6-5-9-21(12-17)31-22-11-10-20(26)14-19(22)15-27-16-23(32-25(27)29)18-7-3-2-4-8-18/h2-12,14,23H,13,15-16H2,1H3/t23-/m1/s1
InChIKeyXWRWQXGHYPYMRT-HSZRJFAPSA-N
MW496.36 g/mol
LogP5.65
Rot. Bonds7

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

methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate (PubChem CID 58237634) has the molecular formula C25H22BrNO5 and a molecular weight of 496.36 g/mol. Its IUPAC name is methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
PubChem CID58237634
Molecular FormulaC25H22BrNO5
Molecular Weight496.36 g/mol
Exact Mass495.07
IUPAC Namemethyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
SMILESCOC(=O)Cc1cccc(Oc2ccc(Br)cc2CN2C[C@H](c3ccccc3)OC2=O)c1
InChIInChI=1S/C25H22BrNO5/c1-30-24(28)13-17-6-5-9-21(12-17)31-22-11-10-20(26)14-19(22)15-27-16-23(32-25(27)29)18-7-3-2-4-8-18/h2-12,14,23H,13,15-16H2,1H3/t23-/m1/s1
InChIKeyXWRWQXGHYPYMRT-HSZRJFAPSA-N
XLogP5.65
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500496.36
LogP ≤ 55.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
The IUPAC name of methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate (CID 58237634) is methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate is COC(=O)Cc1cccc(Oc2ccc(Br)cc2CN2C[C@H](c3ccccc3)OC2=O)c1.
What is the InChIKey of methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
The InChIKey is XWRWQXGHYPYMRT-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H22BrNO5/c1-30-24(28)13-17-6-5-9-21(12-17)31-22-11-10-20(26)14-19(22)15-27-16-23(32-25(27)29)18-7-3-2-4-8-18/h2-12,14,23H,13,15-16H2,1H3/t23-/m1/s1.
What are the key properties of methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate has a molecular weight of 496.36 g/mol, XLogP of 5.65, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-[4-bromo-2-[[(5S)-2-oxo-5-phenyl-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 58237634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).