3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

C38H50N2O5 — CID 135540870

IUPAC3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-42-35(29-43-34-26-24-33(25-27-34)37-39-38(41)45-40-37)30-44-36(31-20-15-13-16-21-31)32-22-17-14-18-23-32/h13-18,20-27,35-36H,2-12,19,28-30H2,1H3,(H,39,40,41)
InChIKeyWJRYXBOSWWOCBF-UHFFFAOYSA-N
MW614.83 g/mol
LogP9.30
Rot. Bonds23

About 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one

3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540870) has the molecular formula C38H50N2O5 and a molecular weight of 614.83 g/mol. Its IUPAC name is 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135540870
Molecular FormulaC38H50N2O5
Molecular Weight614.83 g/mol
Exact Mass614.37
IUPAC Name3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1
InChIInChI=1S/C38H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-42-35(29-43-34-26-24-33(25-27-34)37-39-38(41)45-40-37)30-44-36(31-20-15-13-16-21-31)32-22-17-14-18-23-32/h13-18,20-27,35-36H,2-12,19,28-30H2,1H3,(H,39,40,41)
InChIKeyWJRYXBOSWWOCBF-UHFFFAOYSA-N
XLogP9.30
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds23
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.83
LogP ≤ 59.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540866
3-[4-[3-(4-phenylbutoxy)-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540867
(S)-3-(4-(2-(tetradecyloxy)-3-(trityloxy)propoxy)phenyl)-1,2,4-oxadiazol-5(4H)-one
CID 135540868
3-[4-(2-tetradecoxy-3-trityloxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135589918
4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile
CID 135993330
3-(4-Ethoxyphenyl)-1,2,4-oxadiazol-5-ol
CID 135519502
3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135540816
3-[4-(3-pentoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540836
3-[4-[3-[(3-methoxyphenyl)methoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540871
3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135540875
3-[[4-[2-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-3-tetradecoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135540880
4-[[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-tetradecoxypropoxy]methyl]benzonitrile
CID 135993329

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540870) is 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COc1ccc(-c2noc(=O)[nH]2)cc1)COC(c1ccccc1)c1ccccc1.
What is the InChIKey of 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is WJRYXBOSWWOCBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H50N2O5/c1-2-3-4-5-6-7-8-9-10-11-12-19-28-42-35(29-43-34-26-24-33(25-27-34)37-39-38(41)45-40-37)30-44-36(31-20-15-13-16-21-31)32-22-17-14-18-23-32/h13-18,20-27,35-36H,2-12,19,28-30H2,1H3,(H,39,40,41).
What are the key properties of 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 614.83 g/mol, XLogP of 9.30, 23 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).