[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate

C18H13BrCl2N2O4 — CID 46352168

IUPAC[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)cc1C1OC(c2ccc(Br)cc2)=NN1C(C)=O
InChIInChI=1S/C18H13BrCl2N2O4/c1-9(24)23-18(27-17(22-23)11-3-5-12(19)6-4-11)14-7-13(20)8-15(21)16(14)26-10(2)25/h3-8,18H,1-2H3
InChIKeyYKDCJFNZJBIMTN-UHFFFAOYSA-N
MW472.12 g/mol
LogP4.92
Rot. Bonds3

About [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate

[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate (PubChem CID 46352168) has the molecular formula C18H13BrCl2N2O4 and a molecular weight of 472.12 g/mol. Its IUPAC name is [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate.

Molecular Properties

Compound Name[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
PubChem CID46352168
Molecular FormulaC18H13BrCl2N2O4
Molecular Weight472.12 g/mol
Exact Mass469.94
IUPAC Name[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate
SMILESCC(=O)Oc1c(Cl)cc(Cl)cc1C1OC(c2ccc(Br)cc2)=NN1C(C)=O
InChIInChI=1S/C18H13BrCl2N2O4/c1-9(24)23-18(27-17(22-23)11-3-5-12(19)6-4-11)14-7-13(20)8-15(21)16(14)26-10(2)25/h3-8,18H,1-2H3
InChIKeyYKDCJFNZJBIMTN-UHFFFAOYSA-N
XLogP4.92
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.12
LogP ≤ 54.92
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-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
The IUPAC name of [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate (CID 46352168) is [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate.
What is the SMILES notation for [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
The canonical SMILES for [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate is CC(=O)Oc1c(Cl)cc(Cl)cc1C1OC(c2ccc(Br)cc2)=NN1C(C)=O.
What is the InChIKey of [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
The InChIKey is YKDCJFNZJBIMTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13BrCl2N2O4/c1-9(24)23-18(27-17(22-23)11-3-5-12(19)6-4-11)14-7-13(20)8-15(21)16(14)26-10(2)25/h3-8,18H,1-2H3.
What are the key properties of [2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate?
[2-[3-acetyl-5-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate has a molecular weight of 472.12 g/mol, XLogP of 4.92, 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-(4-bromophenyl)-2H-1,3,4-oxadiazol-2-yl]-4,6-dichlorophenyl] acetate is sourced from PubChem (CID 46352168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).