methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate

C20H16N2O3 — CID 126762850

IUPACmethyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(C3=CCCc4ccccc43)o2)cc1
InChIInChI=1S/C20H16N2O3/c1-24-20(23)15-11-9-14(10-12-15)18-21-22-19(25-18)17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7-12H,4,6H2,1H3
InChIKeyWGLCEDBZPHLTKI-UHFFFAOYSA-N
MW332.36 g/mol
LogP3.90
Rot. Bonds3

About methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate

methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate (PubChem CID 126762850) has the molecular formula C20H16N2O3 and a molecular weight of 332.36 g/mol. Its IUPAC name is methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate
PubChem CID126762850
Molecular FormulaC20H16N2O3
Molecular Weight332.36 g/mol
Exact Mass332.12
IUPAC Namemethyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nnc(C3=CCCc4ccccc43)o2)cc1
InChIInChI=1S/C20H16N2O3/c1-24-20(23)15-11-9-14(10-12-15)18-21-22-19(25-18)17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7-12H,4,6H2,1H3
InChIKeyWGLCEDBZPHLTKI-UHFFFAOYSA-N
XLogP3.90
TPSA65.22 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate?
The IUPAC name of methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate (CID 126762850) is methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate.
What is the SMILES notation for methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate?
The canonical SMILES for methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate is COC(=O)c1ccc(-c2nnc(C3=CCCc4ccccc43)o2)cc1.
What is the InChIKey of methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate?
The InChIKey is WGLCEDBZPHLTKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16N2O3/c1-24-20(23)15-11-9-14(10-12-15)18-21-22-19(25-18)17-8-4-6-13-5-2-3-7-16(13)17/h2-3,5,7-12H,4,6H2,1H3.
What are the key properties of methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate?
methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate has a molecular weight of 332.36 g/mol, XLogP of 3.90, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-(3,4-dihydronaphthalen-1-yl)-1,3,4-oxadiazol-2-yl]benzoate is sourced from PubChem (CID 126762850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).