tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate

C24H28N2O4 — CID 57006418

IUPACtert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
SMILESCCCCc1noc(=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28N2O4/c1-5-6-11-21-25-30-23(28)26(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(27)29-24(2,3)4/h7-10,12-15H,5-6,11,16H2,1-4H3
InChIKeyBJCTUHABTOYDKN-UHFFFAOYSA-N
MW408.50 g/mol
LogP4.85
Rot. Bonds7

About tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate

tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate (PubChem CID 57006418) has the molecular formula C24H28N2O4 and a molecular weight of 408.50 g/mol. Its IUPAC name is tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate.

Molecular Properties

Compound Nametert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
PubChem CID57006418
Molecular FormulaC24H28N2O4
Molecular Weight408.50 g/mol
Exact Mass408.20
IUPAC Nametert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate
SMILESCCCCc1noc(=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1
InChIInChI=1S/C24H28N2O4/c1-5-6-11-21-25-30-23(28)26(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(27)29-24(2,3)4/h7-10,12-15H,5-6,11,16H2,1-4H3
InChIKeyBJCTUHABTOYDKN-UHFFFAOYSA-N
XLogP4.85
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate?
The IUPAC name of tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate (CID 57006418) is tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate.
What is the SMILES notation for tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate?
The canonical SMILES for tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate is CCCCc1noc(=O)n1Cc1ccc(-c2ccccc2C(=O)OC(C)(C)C)cc1.
What is the InChIKey of tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate?
The InChIKey is BJCTUHABTOYDKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28N2O4/c1-5-6-11-21-25-30-23(28)26(21)16-17-12-14-18(15-13-17)19-9-7-8-10-20(19)22(27)29-24(2,3)4/h7-10,12-15H,5-6,11,16H2,1-4H3.
What are the key properties of tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate?
tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate has a molecular weight of 408.50 g/mol, XLogP of 4.85, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[(3-butyl-5-oxo-1,2,4-oxadiazol-4-yl)methyl]phenyl]benzoate is sourced from PubChem (CID 57006418), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).