[2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate

C18H14BrClN2O4 — CID 22577032

IUPAC[2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C1OC(c2cccc(Br)c2)=NN1C(C)=O
InChIInChI=1S/C18H14BrClN2O4/c1-10(23)22-18(15-9-14(20)6-7-16(15)25-11(2)24)26-17(21-22)12-4-3-5-13(19)8-12/h3-9,18H,1-2H3
InChIKeyRDUIVSKWBUQCCY-UHFFFAOYSA-N
MW437.68 g/mol
LogP4.27
Rot. Bonds3

About [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate

[2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate (PubChem CID 22577032) has the molecular formula C18H14BrClN2O4 and a molecular weight of 437.68 g/mol. Its IUPAC name is [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate.

Molecular Properties

Compound Name[2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate
PubChem CID22577032
Molecular FormulaC18H14BrClN2O4
Molecular Weight437.68 g/mol
Exact Mass435.98
IUPAC Name[2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate
SMILESCC(=O)Oc1ccc(Cl)cc1C1OC(c2cccc(Br)c2)=NN1C(C)=O
InChIInChI=1S/C18H14BrClN2O4/c1-10(23)22-18(15-9-14(20)6-7-16(15)25-11(2)24)26-17(21-22)12-4-3-5-13(19)8-12/h3-9,18H,1-2H3
InChIKeyRDUIVSKWBUQCCY-UHFFFAOYSA-N
XLogP4.27
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.68
LogP ≤ 54.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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 [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate?
The IUPAC name of [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate (CID 22577032) is [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate.
What is the SMILES notation for [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate?
The canonical SMILES for [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate is CC(=O)Oc1ccc(Cl)cc1C1OC(c2cccc(Br)c2)=NN1C(C)=O.
What is the InChIKey of [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate?
The InChIKey is RDUIVSKWBUQCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14BrClN2O4/c1-10(23)22-18(15-9-14(20)6-7-16(15)25-11(2)24)26-17(21-22)12-4-3-5-13(19)8-12/h3-9,18H,1-2H3.
What are the key properties of [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate?
[2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate has a molecular weight of 437.68 g/mol, XLogP of 4.27, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-acetyl-5-(3-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4-chlorophenyl] acetate is sourced from PubChem (CID 22577032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).