[4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate

C20H19BrN2O6 — CID 22577027

IUPAC[4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
SMILESCOc1cc(OC)c(C2OC(c3ccc(OC(C)=O)cc3)=NN2C(C)=O)cc1Br
InChIInChI=1S/C20H19BrN2O6/c1-11(24)23-20(15-9-16(21)18(27-4)10-17(15)26-3)29-19(22-23)13-5-7-14(8-6-13)28-12(2)25/h5-10,20H,1-4H3
InChIKeyFMRGRRJGDSEJBY-UHFFFAOYSA-N
MW463.28 g/mol
LogP3.63
Rot. Bonds5

About [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate

[4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate (PubChem CID 22577027) has the molecular formula C20H19BrN2O6 and a molecular weight of 463.28 g/mol. Its IUPAC name is [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate.

Molecular Properties

Compound Name[4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
PubChem CID22577027
Molecular FormulaC20H19BrN2O6
Molecular Weight463.28 g/mol
Exact Mass462.04
IUPAC Name[4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate
SMILESCOc1cc(OC)c(C2OC(c3ccc(OC(C)=O)cc3)=NN2C(C)=O)cc1Br
InChIInChI=1S/C20H19BrN2O6/c1-11(24)23-20(15-9-16(21)18(27-4)10-17(15)26-3)29-19(22-23)13-5-7-14(8-6-13)28-12(2)25/h5-10,20H,1-4H3
InChIKeyFMRGRRJGDSEJBY-UHFFFAOYSA-N
XLogP3.63
TPSA86.66 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.28
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The IUPAC name of [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate (CID 22577027) is [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate.
What is the SMILES notation for [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The canonical SMILES for [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate is COc1cc(OC)c(C2OC(c3ccc(OC(C)=O)cc3)=NN2C(C)=O)cc1Br.
What is the InChIKey of [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
The InChIKey is FMRGRRJGDSEJBY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19BrN2O6/c1-11(24)23-20(15-9-16(21)18(27-4)10-17(15)26-3)29-19(22-23)13-5-7-14(8-6-13)28-12(2)25/h5-10,20H,1-4H3.
What are the key properties of [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate?
[4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate has a molecular weight of 463.28 g/mol, XLogP of 3.63, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-acetyl-2-(5-bromo-2,4-dimethoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]phenyl] acetate is sourced from PubChem (CID 22577027), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).