1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C19H19BrN2O5 — CID 94045757

IUPAC1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)[C@@H](c3cccc(Br)c3)O2)cc(OC)c1OC
InChIInChI=1S/C19H19BrN2O5/c1-11(23)22-19(12-6-5-7-14(20)8-12)27-18(21-22)13-9-15(24-2)17(26-4)16(10-13)25-3/h5-10,19H,1-4H3/t19-/m1/s1
InChIKeyFWLQLYQYQAYJSA-LJQANCHMSA-N
MW435.27 g/mol
LogP3.71
Rot. Bonds5

About 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 94045757) has the molecular formula C19H19BrN2O5 and a molecular weight of 435.27 g/mol. Its IUPAC name is 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID94045757
Molecular FormulaC19H19BrN2O5
Molecular Weight435.27 g/mol
Exact Mass434.05
IUPAC Name1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2=NN(C(C)=O)[C@@H](c3cccc(Br)c3)O2)cc(OC)c1OC
InChIInChI=1S/C19H19BrN2O5/c1-11(23)22-19(12-6-5-7-14(20)8-12)27-18(21-22)13-9-15(24-2)17(26-4)16(10-13)25-3/h5-10,19H,1-4H3/t19-/m1/s1
InChIKeyFWLQLYQYQAYJSA-LJQANCHMSA-N
XLogP3.71
TPSA69.59 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.27
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

1-[(2S)-2,5-bis(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 41134614
1-[(2S)-2-(3-bromophenyl)-5-naphthalen-2-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712818
1-[(2S)-2-(3-bromophenyl)-5-(4,5-dimethoxy-2-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92712864
1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53004066
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
[4-[(2S)-3-acetyl-2-(5-bromo-3-pyridinyl)-2H-1,3,4-oxadiazol-5-yl]-2-methoxy-6-nitrophenyl] acetate
CID 92712878
1-[(2R)-5-(3-bromophenyl)-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053066
1-[(2S)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288021
1-[(2R)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288023
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2R)-5-(3-bromophenyl)-2-naphthalen-1-yl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 92707049

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 94045757) is 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2=NN(C(C)=O)[C@@H](c3cccc(Br)c3)O2)cc(OC)c1OC.
What is the InChIKey of 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is FWLQLYQYQAYJSA-LJQANCHMSA-N. The full InChI is InChI=1S/C19H19BrN2O5/c1-11(23)22-19(12-6-5-7-14(20)8-12)27-18(21-22)13-9-15(24-2)17(26-4)16(10-13)25-3/h5-10,19H,1-4H3/t19-/m1/s1.
What are the key properties of 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 435.27 g/mol, XLogP of 3.71, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 94045757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).