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

C14H18N2O3 — CID 72710931

IUPAC5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
SMILESCOc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
InChIInChI=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
InChIKeyZBCQHZORMUAUOD-UHFFFAOYSA-N
MW262.31 g/mol
LogP2.09
Rot. Bonds5

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 Name5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
PubChem CID72710931
Molecular FormulaC14H18N2O3
Molecular Weight262.31 g/mol
Exact Mass262.13
IUPAC Name5-methoxy-3-[[4-(2-methylpropyl)phenyl]methyl]-1,3,4-oxadiazol-2-one
SMILESCOc1nn(Cc2ccc(CC(C)C)cc2)c(=O)o1
InChIInChI=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
InChIKeyZBCQHZORMUAUOD-UHFFFAOYSA-N
XLogP2.09
TPSA57.26 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.31
LogP ≤ 52.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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).