3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one

C23H36N2O3 — CID 135423043

IUPAC3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOc1ccc(Cc2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-27-21-16-14-20(15-17-21)19-22-24-23(26)28-25-22/h14-17H,2-13,18-19H2,1H3,(H,24,25,26)
InChIKeyANLYQPBTEGWYHJ-UHFFFAOYSA-N
MW388.55 g/mol
LogP6.03
Rot. Bonds16

About 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one

3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135423043) has the molecular formula C23H36N2O3 and a molecular weight of 388.55 g/mol. Its IUPAC name is 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135423043
Molecular FormulaC23H36N2O3
Molecular Weight388.55 g/mol
Exact Mass388.27
IUPAC Name3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOc1ccc(Cc2noc(=O)[nH]2)cc1
InChIInChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-27-21-16-14-20(15-17-21)19-22-24-23(26)28-25-22/h14-17H,2-13,18-19H2,1H3,(H,24,25,26)
InChIKeyANLYQPBTEGWYHJ-UHFFFAOYSA-N
XLogP6.03
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds16
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500388.55
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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
4-[[2-octadecoxy-3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]propoxy]methyl]benzonitrile
CID 135993330
3-(4-methoxyphenyl)-1,2,4-oxadiazol-5(4H)-one
CID 135476829
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-[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
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
3-[[4-[3-[4-[(5-oxo-4H-1,2,4-oxadiazol-3-yl)methyl]phenoxy]-2-pentoxypropoxy]phenyl]methyl]-4H-1,2,4-oxadiazol-5-one
CID 135540817

Frequently Asked Questions

What is the IUPAC name of 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one (CID 135423043) is 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOc1ccc(Cc2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is ANLYQPBTEGWYHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H36N2O3/c1-2-3-4-5-6-7-8-9-10-11-12-13-18-27-21-16-14-20(15-17-21)19-22-24-23(26)28-25-22/h14-17H,2-13,18-19H2,1H3,(H,24,25,26).
What are the key properties of 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one?
3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 388.55 g/mol, XLogP of 6.03, 16 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4-tetradecoxyphenyl)methyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135423043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).