1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

C20H21BrN2O5 — CID 53019724

IUPAC1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3cc(Br)ccc3OC(C)C)=NN2C(C)=O)ccc1O
InChIInChI=1S/C20H21BrN2O5/c1-11(2)27-17-8-6-14(21)10-15(17)19-22-23(12(3)24)20(28-19)13-5-7-16(25)18(9-13)26-4/h5-11,20,25H,1-4H3
InChIKeyMQFCBTKQIARFTB-UHFFFAOYSA-N
MW449.30 g/mol
LogP4.19
Rot. Bonds5

About 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone

1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (PubChem CID 53019724) has the molecular formula C20H21BrN2O5 and a molecular weight of 449.30 g/mol. Its IUPAC name is 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
PubChem CID53019724
Molecular FormulaC20H21BrN2O5
Molecular Weight449.30 g/mol
Exact Mass448.06
IUPAC Name1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
SMILESCOc1cc(C2OC(c3cc(Br)ccc3OC(C)C)=NN2C(C)=O)ccc1O
InChIInChI=1S/C20H21BrN2O5/c1-11(2)27-17-8-6-14(21)10-15(17)19-22-23(12(3)24)20(28-19)13-5-7-16(25)18(9-13)26-4/h5-11,20,25H,1-4H3
InChIKeyMQFCBTKQIARFTB-UHFFFAOYSA-N
XLogP4.19
TPSA80.59 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.30
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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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
1-[(2S)-2-(4-hydroxy-3-methoxyphenyl)-5-phenyl-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 93065220
1-[(2S)-2-(4-bromophenyl)-5-(2-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053152
1-[(2R)-2-(3-bromophenyl)-5-(3,4,5-trimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 94045757
[4-[(2S)-3-acetyl-5-(2-phenylquinolin-4-yl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] acetate
CID 92751883
[2-[(2R)-3-acetyl-2-pyrazin-2-yl-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
CID 92713060
1-[(2R)-5-(4-bromophenyl)-2-(2,5-dimethoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 40772003
[2-[(2R)-3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-chlorophenyl] acetate
CID 95053147
1-[(2R)-5-(3-bromophenyl)-2-[4-(2,4-dinitrophenoxy)-3-methoxyphenyl]-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 98288023
[4-[3-acetyl-5-(2-acetyloxy-5-chlorophenyl)-2H-1,3,4-oxadiazol-2-yl]-2-methoxyphenyl] furan-2-carboxylate
CID 22577116
1-[(2R)-5-(3-bromophenyl)-2-(4-propan-2-ylphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone
CID 95053066
[2-[3-acetyl-2-(4-hydroxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-nitrophenyl] acetate
CID 46352240

Frequently Asked Questions

What is the IUPAC name of 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The IUPAC name of 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone (CID 53019724) is 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone.
What is the SMILES notation for 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The canonical SMILES for 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is COc1cc(C2OC(c3cc(Br)ccc3OC(C)C)=NN2C(C)=O)ccc1O.
What is the InChIKey of 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
The InChIKey is MQFCBTKQIARFTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21BrN2O5/c1-11(2)27-17-8-6-14(21)10-15(17)19-22-23(12(3)24)20(28-19)13-5-7-16(25)18(9-13)26-4/h5-11,20,25H,1-4H3.
What are the key properties of 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone?
1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone has a molecular weight of 449.30 g/mol, XLogP of 4.19, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(5-bromo-2-propan-2-yloxyphenyl)-2-(4-hydroxy-3-methoxyphenyl)-2H-1,3,4-oxadiazol-3-yl]ethanone is sourced from PubChem (CID 53019724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).