5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one

C₁₄H₁₈N₂O₃ — CID 72710931

About 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one

5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one (PubChem CID 72710931) has the molecular formula C₁₄H₁₈N₂O₃ and a molecular weight of 262.31 g/mol. Its IUPAC name is 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one.

Molecular Properties

• Compound Name: 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
• PubChem CID: 72710931
• Molecular Formula: C₁₄H₁₈N₂O₃
• Molecular Weight: 262.31 g/mol
• Exact Mass: 262.13
• IUPAC Name: 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
• SMILES: COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
• InChI: InChI=1S/C14H18N2O3/c1-10(2)8-11-4-6-12(7-5-11)9-16-14(17)19-13(15-16)18-3/h4-7,10H,8-9H2,1-3H3
• InChIKey: ZBCQHZORMUAUOD-UHFFFAOYSA-N
• XLogP: 2.09
• TPSA: 57.26 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 19
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	262.31
LogP ≤ 5	2.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?

The IUPAC name of 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one (CID 72710931) is 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one.

What is the SMILES notation for 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?

The canonical SMILES for 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one is COc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1.

What is the InChIKey of 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?

The InChIKey is ZBCQHZORMUAUOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18N2O3/c1-10(2)8-11-4-6-12(7-5-11)9-16-14(17)19-13(15-16)18-3/h4-7,10H,8-9H2,1-3H3.

What are the key properties of 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one?

5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one has a molecular weight of 262.31 g/mol, XLogP of 2.09, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one is sourced from PubChem (CID 72710931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 72710931 — identifiers, structure, computed properties (public domain)

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