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

C35H60N2O5 — CID 135540866

IUPAC3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C35H60N2O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-40-33(29-39-27-21-19-17-12-10-8-6-4-2)30-41-32-25-23-31(24-26-32)34-36-35(38)42-37-34/h23-26,33H,3-22,27-30H2,1-2H3,(H,36,37,38)
InChIKeyIVHRCPVPOXPVMJ-UHFFFAOYSA-N
MW588.87 g/mol
LogP9.65
Rot. Bonds29

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

3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540866) has the molecular formula C35H60N2O5 and a molecular weight of 588.87 g/mol. Its IUPAC name is 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135540866
Molecular FormulaC35H60N2O5
Molecular Weight588.87 g/mol
Exact Mass588.45
IUPAC Name3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1
InChIInChI=1S/C35H60N2O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-40-33(29-39-27-21-19-17-12-10-8-6-4-2)30-41-32-25-23-31(24-26-32)34-36-35(38)42-37-34/h23-26,33H,3-22,27-30H2,1-2H3,(H,36,37,38)
InChIKeyIVHRCPVPOXPVMJ-UHFFFAOYSA-N
XLogP9.65
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds29
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500588.87
LogP ≤ 59.65
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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Frequently Asked Questions

What is the IUPAC name of 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540866) is 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCCCCCCCCOC(COCCCCCCCCCC)COc1ccc(-c2noc(=O)[nH]2)cc1.
What is the InChIKey of 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is IVHRCPVPOXPVMJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H60N2O5/c1-3-5-7-9-11-13-14-15-16-18-20-22-28-40-33(29-39-27-21-19-17-12-10-8-6-4-2)30-41-32-25-23-31(24-26-32)34-36-35(38)42-37-34/h23-26,33H,3-22,27-30H2,1-2H3,(H,36,37,38).
What are the key properties of 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 588.87 g/mol, XLogP of 9.65, 29 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(3-decoxy-2-tetradecoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).