3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one

C30H50N2O5 — CID 135540875

IUPAC3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCCCC
InChIInChI=1S/C30H50N2O5/c1-3-5-7-9-11-13-15-21-34-24-28(35-22-16-14-12-10-8-6-4-2)25-36-27-19-17-26(18-20-27)23-29-31-30(33)37-32-29/h17-20,28H,3-16,21-25H2,1-2H3,(H,31,32,33)
InChIKeyIDTLOSMNCDSJBX-UHFFFAOYSA-N
MW518.74 g/mol
LogP7.24
Rot. Bonds24

About 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one

3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540875) has the molecular formula C30H50N2O5 and a molecular weight of 518.74 g/mol. Its IUPAC name is 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135540875
Molecular FormulaC30H50N2O5
Molecular Weight518.74 g/mol
Exact Mass518.37
IUPAC Name3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCCCC
InChIInChI=1S/C30H50N2O5/c1-3-5-7-9-11-13-15-21-34-24-28(35-22-16-14-12-10-8-6-4-2)25-36-27-19-17-26(18-20-27)23-29-31-30(33)37-32-29/h17-20,28H,3-16,21-25H2,1-2H3,(H,31,32,33)
InChIKeyIDTLOSMNCDSJBX-UHFFFAOYSA-N
XLogP7.24
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.74
LogP ≤ 57.24
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-(Tetradecyloxy)phenyl]methyl}-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135423043
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
3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540870
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-[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
3-[4-[3-[4-(5-oxo-4H-1,2,4-oxadiazol-3-yl)phenoxy]-2-tetradecoxypropoxy]phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540815

Frequently Asked Questions

What is the IUPAC name of 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one (CID 135540875) is 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCOCC(COc1ccc(Cc2noc(=O)[nH]2)cc1)OCCCCCCCCC.
What is the InChIKey of 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IDTLOSMNCDSJBX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H50N2O5/c1-3-5-7-9-11-13-15-21-34-24-28(35-22-16-14-12-10-8-6-4-2)25-36-27-19-17-26(18-20-27)23-29-31-30(33)37-32-29/h17-20,28H,3-16,21-25H2,1-2H3,(H,31,32,33).
What are the key properties of 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one?
3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 518.74 g/mol, XLogP of 7.24, 24 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[4-[2,3-di(nonoxy)propoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).