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

C22H20N2O5 — CID 22577284

IUPAC[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)C(c2cc(C)oc2C)O1
InChIInChI=1S/C22H20N2O5/c1-12-11-18(13(2)27-12)22-24(14(3)25)23-21(29-22)20-17-8-6-5-7-16(17)9-10-19(20)28-15(4)26/h5-11,22H,1-4H3
InChIKeyQHQDMYLMDNYQQT-UHFFFAOYSA-N
MW392.41 g/mol
LogP4.21
Rot. Bonds3

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

[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate (PubChem CID 22577284) has the molecular formula C22H20N2O5 and a molecular weight of 392.41 g/mol. Its IUPAC name is [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate.

Molecular Properties

Compound Name[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
PubChem CID22577284
Molecular FormulaC22H20N2O5
Molecular Weight392.41 g/mol
Exact Mass392.14
IUPAC Name[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate
SMILESCC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)C(c2cc(C)oc2C)O1
InChIInChI=1S/C22H20N2O5/c1-12-11-18(13(2)27-12)22-24(14(3)25)23-21(29-22)20-17-8-6-5-7-16(17)9-10-19(20)28-15(4)26/h5-11,22H,1-4H3
InChIKeyQHQDMYLMDNYQQT-UHFFFAOYSA-N
XLogP4.21
TPSA81.34 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.41
LogP ≤ 54.21
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 [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
The IUPAC name of [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate (CID 22577284) is [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate.
What is the SMILES notation for [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
The canonical SMILES for [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate is CC(=O)Oc1ccc2ccccc2c1C1=NN(C(C)=O)C(c2cc(C)oc2C)O1.
What is the InChIKey of [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
The InChIKey is QHQDMYLMDNYQQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20N2O5/c1-12-11-18(13(2)27-12)22-24(14(3)25)23-21(29-22)20-17-8-6-5-7-16(17)9-10-19(20)28-15(4)26/h5-11,22H,1-4H3.
What are the key properties of [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate?
[1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate has a molecular weight of 392.41 g/mol, XLogP of 4.21, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[3-acetyl-2-(2,5-dimethylfuran-3-yl)-2H-1,3,4-oxadiazol-5-yl]naphthalen-2-yl] acetate is sourced from PubChem (CID 22577284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).