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

C18H17BrN2O4 — CID 40772003

IUPAC1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2OC(c3ccc(Br)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C18H17BrN2O4/c1-11(22)21-18(15-10-14(23-2)8-9-16(15)24-3)25-17(20-21)12-4-6-13(19)7-5-12/h4-10,18H,1-3H3/t18-/m1/s1
InChIKeyHQYXOOLNERZVPF-GOSISDBHSA-N
MW405.25 g/mol
LogP3.71
Rot. Bonds4

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

1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 40772003) has the molecular formula C18H17BrN2O4 and a molecular weight of 405.25 g/mol. Its IUPAC name is 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID40772003
Molecular FormulaC18H17BrN2O4
Molecular Weight405.25 g/mol
Exact Mass404.04
IUPAC Name1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1ccc(OC)c([C@H]2OC(c3ccc(Br)cc3)=NN2C(C)=O)c1
InChIInChI=1S/C18H17BrN2O4/c1-11(22)21-18(15-10-14(23-2)8-9-16(15)24-3)25-17(20-21)12-4-6-13(19)7-5-12/h4-10,18H,1-3H3/t18-/m1/s1
InChIKeyHQYXOOLNERZVPF-GOSISDBHSA-N
XLogP3.71
TPSA60.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.25
LogP ≤ 53.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

1-[5-(4-bromophenyl)-2-(3-hydroxy-4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53004066
[2-[3-acetyl-5-[4-[(4-methylbenzoyl)amino]phenyl]-2H-1,3,4-oxadiazol-2-yl]-4-methoxyphenyl] acetate
CID 46352200
1-[2-(2-hydroxyphenyl)-5-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 53019708
1-[5-(4-bromophenyl)-2-[(4-methoxyphenoxy)methyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577233
1-[2-(5-bromo-2-ethoxyphenyl)-5-(4-nitrophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 46352383
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
CID 46352168
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-chlorophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577021
1-[(2S)-2-(5-bromo-2,4-dimethoxyphenyl)-5-(3-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98334382
1-[(2R)-2-(4-bromophenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 957384
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
1-[2-(5-bromo-2,4-dimethoxyphenyl)-5-(2-iodophenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 22577051

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 40772003) is 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1ccc(OC)c([C@H]2OC(c3ccc(Br)cc3)=NN2C(C)=O)c1.
What is the InChIKey of 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is HQYXOOLNERZVPF-GOSISDBHSA-N. The full InChI is InChI=1S/C18H17BrN2O4/c1-11(22)21-18(15-10-14(23-2)8-9-16(15)24-3)25-17(20-21)12-4-6-13(19)7-5-12/h4-10,18H,1-3H3/t18-/m1/s1.
What are the key properties of 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 405.25 g/mol, XLogP of 3.71, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 40772003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).