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

C19H17BrN2O5 — CID 22577096

IUPAC[2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
SMILESCOc1ccc(C2OC(c3cc(Br)ccc3OC(C)=O)=NN2C(C)=O)cc1
InChIInChI=1S/C19H17BrN2O5/c1-11(23)22-19(13-4-7-15(25-3)8-5-13)27-18(21-22)16-10-14(20)6-9-17(16)26-12(2)24/h4-10,19H,1-3H3
InChIKeyPZOVFBVDNKZYER-UHFFFAOYSA-N
MW433.26 g/mol
LogP3.62
Rot. Bonds4

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

[2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate (PubChem CID 22577096) has the molecular formula C19H17BrN2O5 and a molecular weight of 433.26 g/mol. Its IUPAC name is [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate.

Molecular Properties

Compound Name[2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
PubChem CID22577096
Molecular FormulaC19H17BrN2O5
Molecular Weight433.26 g/mol
Exact Mass432.03
IUPAC Name[2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate
SMILESCOc1ccc(C2OC(c3cc(Br)ccc3OC(C)=O)=NN2C(C)=O)cc1
InChIInChI=1S/C19H17BrN2O5/c1-11(23)22-19(13-4-7-15(25-3)8-5-13)27-18(21-22)16-10-14(20)6-9-17(16)26-12(2)24/h4-10,19H,1-3H3
InChIKeyPZOVFBVDNKZYER-UHFFFAOYSA-N
XLogP3.62
TPSA77.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.26
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
The IUPAC name of [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate (CID 22577096) is [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate.
What is the SMILES notation for [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
The canonical SMILES for [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate is COc1ccc(C2OC(c3cc(Br)ccc3OC(C)=O)=NN2C(C)=O)cc1.
What is the InChIKey of [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
The InChIKey is PZOVFBVDNKZYER-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17BrN2O5/c1-11(23)22-19(13-4-7-15(25-3)8-5-13)27-18(21-22)16-10-14(20)6-9-17(16)26-12(2)24/h4-10,19H,1-3H3.
What are the key properties of [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate?
[2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate has a molecular weight of 433.26 g/mol, XLogP of 3.62, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-acetyl-2-(4-methoxyphenyl)-2H-1,3,4-oxadiazol-5-yl]-4-bromophenyl] acetate is sourced from PubChem (CID 22577096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).