3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

C20H30N2O5 — CID 135464263

IUPAC3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCCOCOc1c(C(C)(C)C)cc(-c2noc(=O)[nH]2)cc1C(C)(C)C
InChIInChI=1S/C20H30N2O5/c1-19(2,3)14-10-13(17-21-18(23)27-22-17)11-15(20(4,5)6)16(14)26-12-25-9-8-24-7/h10-11H,8-9,12H2,1-7H3,(H,21,22,23)
InChIKeyRBBHDIZHMZTSPV-UHFFFAOYSA-N
MW378.47 g/mol
LogP3.62
Rot. Bonds7

About 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135464263) has the molecular formula C20H30N2O5 and a molecular weight of 378.47 g/mol. Its IUPAC name is 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135464263
Molecular FormulaC20H30N2O5
Molecular Weight378.47 g/mol
Exact Mass378.22
IUPAC Name3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCOCCOCOc1c(C(C)(C)C)cc(-c2noc(=O)[nH]2)cc1C(C)(C)C
InChIInChI=1S/C20H30N2O5/c1-19(2,3)14-10-13(17-21-18(23)27-22-17)11-15(20(4,5)6)16(14)26-12-25-9-8-24-7/h10-11H,8-9,12H2,1-7H3,(H,21,22,23)
InChIKeyRBBHDIZHMZTSPV-UHFFFAOYSA-N
XLogP3.62
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.47
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135464263) is 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is COCCOCOc1c(C(C)(C)C)cc(-c2noc(=O)[nH]2)cc1C(C)(C)C.
What is the InChIKey of 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is RBBHDIZHMZTSPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O5/c1-19(2,3)14-10-13(17-21-18(23)27-22-17)11-15(20(4,5)6)16(14)26-12-25-9-8-24-7/h10-11H,8-9,12H2,1-7H3,(H,21,22,23).
What are the key properties of 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 378.47 g/mol, XLogP of 3.62, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3,5-ditert-butyl-4-(2-methoxyethoxymethoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135464263), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).