(5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one

C23H28BrNO4 — CID 139747950

IUPAC(5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one
SMILESCCOc1ccc(C[C@@H](CC)N2C[C@@H](c3cccc(Br)c3)OC2=O)c(OCC)c1
InChIInChI=1S/C23H28BrNO4/c1-4-19(13-17-10-11-20(27-5-2)14-21(17)28-6-3)25-15-22(29-23(25)26)16-8-7-9-18(24)12-16/h7-12,14,19,22H,4-6,13,15H2,1-3H3/t19-,22+/m1/s1
InChIKeyNNEYKCGIGCEYNE-KNQAVFIVSA-N
MW462.38 g/mol
LogP5.76
Rot. Bonds9

About (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one

(5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one (PubChem CID 139747950) has the molecular formula C23H28BrNO4 and a molecular weight of 462.38 g/mol. Its IUPAC name is (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name(5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one
PubChem CID139747950
Molecular FormulaC23H28BrNO4
Molecular Weight462.38 g/mol
Exact Mass461.12
IUPAC Name(5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one
SMILESCCOc1ccc(C[C@@H](CC)N2C[C@@H](c3cccc(Br)c3)OC2=O)c(OCC)c1
InChIInChI=1S/C23H28BrNO4/c1-4-19(13-17-10-11-20(27-5-2)14-21(17)28-6-3)25-15-22(29-23(25)26)16-8-7-9-18(24)12-16/h7-12,14,19,22H,4-6,13,15H2,1-3H3/t19-,22+/m1/s1
InChIKeyNNEYKCGIGCEYNE-KNQAVFIVSA-N
XLogP5.76
TPSA48.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.38
LogP ≤ 55.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

5-(3-bromophenyl)-3-ethyl-1,3-oxazolidin-2-one
CID 83903279
2-(3-bromophenyl)-3-(4-ethoxyphenyl)-1,3-thiazolidin-4-one
CID 3288402
1-bromo-3-ethoxybenzene;ethane
CID 143900364
1-[2-(3-bromophenyl)pyrrolidin-1-yl]-2-(4-ethoxyphenyl)ethanone
CID 55890097
1-[[3-[(5S)-5-(3-bromophenyl)-2-oxo-1,3-oxazolidin-3-yl]-4-methoxyphenyl]methyl]piperidine-2,6-dione
CID 155251084
3-(2,4-diethoxyphenyl)-2-(2-ethoxyphenyl)propan-1-amine
CID 83974449
ethyl 2-amino-3-(2,4-diethoxyphenyl)propanoate
CID 170885142
2-(3-bromophenyl)-7-methoxy-2,3-dihydrochromen-4-one
CID 114672505
2-(3-bromophenyl)-6-methoxy-2,3-dihydrochromen-4-one
CID 114673979
3-(2,4-diethoxyphenyl)-2-(2-methoxyphenyl)propan-1-amine
CID 83974368
methyl 2-[[3-[(2S)-2-[(5R)-5-(3-chlorophenyl)-2-oxo-1,3-oxazolidin-3-yl]propyl]-1H-indol-7-yl]oxy]acetate
CID 11166645
N-[(2,4-diethoxyphenyl)methyl]ethanamine
CID 54804724

Frequently Asked Questions

What is the IUPAC name of (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one?
The IUPAC name of (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one (CID 139747950) is (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one is CCOc1ccc(C[C@@H](CC)N2C[C@@H](c3cccc(Br)c3)OC2=O)c(OCC)c1.
What is the InChIKey of (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one?
The InChIKey is NNEYKCGIGCEYNE-KNQAVFIVSA-N. The full InChI is InChI=1S/C23H28BrNO4/c1-4-19(13-17-10-11-20(27-5-2)14-21(17)28-6-3)25-15-22(29-23(25)26)16-8-7-9-18(24)12-16/h7-12,14,19,22H,4-6,13,15H2,1-3H3/t19-,22+/m1/s1.
What are the key properties of (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one?
(5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one has a molecular weight of 462.38 g/mol, XLogP of 5.76, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-5-(3-bromophenyl)-3-[(2R)-1-(2,4-diethoxyphenyl)butan-2-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 139747950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).