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

C27H23BrClNO5 — CID 143849693

IUPACmethyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
SMILESC=C[C@@H]1[C@H](c2ccc(Cl)cc2)OC(=O)N1Cc1cc(Br)ccc1Oc1cccc(CC(=O)OC)c1
InChIInChI=1S/C27H23BrClNO5/c1-3-23-26(18-7-10-21(29)11-8-18)35-27(32)30(23)16-19-15-20(28)9-12-24(19)34-22-6-4-5-17(13-22)14-25(31)33-2/h3-13,15,23,26H,1,14,16H2,2H3/t23-,26+/m1/s1
InChIKeyVMLHDUOBAJIBIE-BVAGGSTKSA-N
MW556.84 g/mol
LogP6.86
Rot. Bonds8

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

methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate (PubChem CID 143849693) has the molecular formula C27H23BrClNO5 and a molecular weight of 556.84 g/mol. Its IUPAC name is methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate.

Molecular Properties

Compound Namemethyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
PubChem CID143849693
Molecular FormulaC27H23BrClNO5
Molecular Weight556.84 g/mol
Exact Mass555.04
IUPAC Namemethyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate
SMILESC=C[C@@H]1[C@H](c2ccc(Cl)cc2)OC(=O)N1Cc1cc(Br)ccc1Oc1cccc(CC(=O)OC)c1
InChIInChI=1S/C27H23BrClNO5/c1-3-23-26(18-7-10-21(29)11-8-18)35-27(32)30(23)16-19-15-20(28)9-12-24(19)34-22-6-4-5-17(13-22)14-25(31)33-2/h3-13,15,23,26H,1,14,16H2,2H3/t23-,26+/m1/s1
InChIKeyVMLHDUOBAJIBIE-BVAGGSTKSA-N
XLogP6.86
TPSA65.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.84
LogP ≤ 56.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
The IUPAC name of 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) is methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate.
What is the SMILES notation for methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
The canonical SMILES for methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate is C=C[C@@H]1[C@H](c2ccc(Cl)cc2)OC(=O)N1Cc1cc(Br)ccc1Oc1cccc(CC(=O)OC)c1.
What is the InChIKey of methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
The InChIKey is VMLHDUOBAJIBIE-BVAGGSTKSA-N. The full InChI is InChI=1S/C27H23BrClNO5/c1-3-23-26(18-7-10-21(29)11-8-18)35-27(32)30(23)16-19-15-20(28)9-12-24(19)34-22-6-4-5-17(13-22)14-25(31)33-2/h3-13,15,23,26H,1,14,16H2,2H3/t23-,26+/m1/s1.
What are the key properties of methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate?
methyl 2-[3-[4-bromo-2-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate has a molecular weight of 556.84 g/mol, XLogP of 6.86, 8 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-[[(4R,5S)-5-(4-chlorophenyl)-4-ethenyl-2-oxo-1,3-oxazolidin-3-yl]methyl]phenoxy]phenyl]acetate is sourced from PubChem (CID 143849693), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).