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

C27H44N2O5 — CID 135540865

IUPAC3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C27H44N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-32-25(21-31-4-2)22-33-24-18-16-23(17-19-24)26-28-27(30)34-29-26/h16-19,25H,3-15,20-22H2,1-2H3,(H,28,29,30)
InChIKeyMMSFNIWHYXPAGS-UHFFFAOYSA-N
MW476.66 g/mol
LogP6.53
Rot. Bonds21

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

3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540865) has the molecular formula C27H44N2O5 and a molecular weight of 476.66 g/mol. Its IUPAC name is 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135540865
Molecular FormulaC27H44N2O5
Molecular Weight476.66 g/mol
Exact Mass476.33
IUPAC Name3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C27H44N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-32-25(21-31-4-2)22-33-24-18-16-23(17-19-24)26-28-27(30)34-29-26/h16-19,25H,3-15,20-22H2,1-2H3,(H,28,29,30)
InChIKeyMMSFNIWHYXPAGS-UHFFFAOYSA-N
XLogP6.53
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.66
LogP ≤ 56.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
(S)-3-(4-(2-(tetradecyloxy)-3-(trityloxy)propoxy)phenyl)-1,2,4-oxadiazol-5(4H)-one
CID 135540868
3-[4-(3-benzhydryloxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 135540870
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-methoxyphenyl)-1,2,4-oxadiazol-5(4H)-one
CID 135476829
3-(3,4-Dimethoxyphenyl)-4,5-dihydro-1,2,4-oxadiazol-5-one
CID 135988488
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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540865) is 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COCC)COc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MMSFNIWHYXPAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H44N2O5/c1-3-5-6-7-8-9-10-11-12-13-14-15-20-32-25(21-31-4-2)22-33-24-18-16-23(17-19-24)26-28-27(30)34-29-26/h16-19,25H,3-15,20-22H2,1-2H3,(H,28,29,30).
What are the key properties of 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 476.66 g/mol, XLogP of 6.53, 21 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-ethoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540865), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).