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

C25H40N2O5 — CID 135540873

IUPAC3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)OCCCCCCC
InChIInChI=1S/C25H40N2O5/c1-3-5-7-9-11-17-29-19-23(30-18-12-10-8-6-4-2)20-31-22-15-13-21(14-16-22)24-26-25(28)32-27-24/h13-16,23H,3-12,17-20H2,1-2H3,(H,26,27,28)
InChIKeyMRTOWNVJPRJMBR-UHFFFAOYSA-N
MW448.60 g/mol
LogP5.75
Rot. Bonds19

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

3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 135540873) has the molecular formula C25H40N2O5 and a molecular weight of 448.60 g/mol. Its IUPAC name is 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID135540873
Molecular FormulaC25H40N2O5
Molecular Weight448.60 g/mol
Exact Mass448.29
IUPAC Name3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)OCCCCCCC
InChIInChI=1S/C25H40N2O5/c1-3-5-7-9-11-17-29-19-23(30-18-12-10-8-6-4-2)20-31-22-15-13-21(14-16-22)24-26-25(28)32-27-24/h13-16,23H,3-12,17-20H2,1-2H3,(H,26,27,28)
InChIKeyMRTOWNVJPRJMBR-UHFFFAOYSA-N
XLogP5.75
TPSA86.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds19
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.60
LogP ≤ 55.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-[4-(2,3-diheptoxypropoxy)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

Frequently Asked Questions

What is the IUPAC name of 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one (CID 135540873) is 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is CCCCCCCOCC(COc1ccc(-c2noc(=O)[nH]2)cc1)OCCCCCCC.
What is the InChIKey of 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is MRTOWNVJPRJMBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H40N2O5/c1-3-5-7-9-11-17-29-19-23(30-18-12-10-8-6-4-2)20-31-22-15-13-21(14-16-22)24-26-25(28)32-27-24/h13-16,23H,3-12,17-20H2,1-2H3,(H,26,27,28).
What are the key properties of 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one?
3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 448.60 g/mol, XLogP of 5.75, 19 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2,3-diheptoxypropoxy)phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 135540873), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).