5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole

C20H21Cl2N3O — CID 2800155

IUPAC5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCc1ccc(-c2noc(-c3cc(Cl)cnc3Cl)n2)cc1
InChIInChI=1S/C20H21Cl2N3O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-24-20(26-25-19)17-12-16(21)13-23-18(17)22/h8-13H,2-7H2,1H3
InChIKeyAPVVNWNPINAYMP-UHFFFAOYSA-N
MW390.31 g/mol
LogP6.62
Rot. Bonds8

About 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole

5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole (PubChem CID 2800155) has the molecular formula C20H21Cl2N3O and a molecular weight of 390.31 g/mol. Its IUPAC name is 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole.

Molecular Properties

Compound Name5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole
PubChem CID2800155
Molecular FormulaC20H21Cl2N3O
Molecular Weight390.31 g/mol
Exact Mass389.11
IUPAC Name5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole
SMILESCCCCCCCc1ccc(-c2noc(-c3cc(Cl)cnc3Cl)n2)cc1
InChIInChI=1S/C20H21Cl2N3O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-24-20(26-25-19)17-12-16(21)13-23-18(17)22/h8-13H,2-7H2,1H3
InChIKeyAPVVNWNPINAYMP-UHFFFAOYSA-N
XLogP6.62
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500390.31
LogP ≤ 56.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-bromophenyl)-5-(4-pentylphenyl)-1,2,4-oxadiazole
CID 2056306
3-(4-heptoxyphenyl)-5-(4-heptylphenyl)-1,2,4-oxadiazole
CID 3095312
3-(4-chlorophenyl)-5-pentadecyl-1,2,4-oxadiazole
CID 24848734
5-[3-(2-chlorophenyl)-5-methyl-1,2-oxazol-4-yl]-3-[4-(4-pentylphenyl)phenyl]-1,2,4-oxadiazole
CID 5154034
2-(4-decylphenyl)-5-pentadecylpyrimidine
CID 139803474
5-heptyl-2-(4-tridecylphenyl)pyrimidine
CID 139803426
5-tetradecyl-2-(4-tridecylphenyl)pyrimidine
CID 139803490
5-dodecyl-2-(4-hexylphenyl)pyrimidine
CID 139803450
2-(4-dodecylphenyl)-5-pentadecylpyrimidine
CID 139803541
5-hexyl-2-(4-nonylphenyl)pyrimidine
CID 14227569
5-octyl-2-(4-octylphenyl)pyrimidine
CID 18544772
5-[4-(4-pentylphenyl)phenyl]-3-pyridin-3-yl-1,2,4-oxadiazole
CID 35216489

Frequently Asked Questions

What is the IUPAC name of 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole?
The IUPAC name of 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole (CID 2800155) is 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole.
What is the SMILES notation for 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole?
The canonical SMILES for 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole is CCCCCCCc1ccc(-c2noc(-c3cc(Cl)cnc3Cl)n2)cc1.
What is the InChIKey of 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole?
The InChIKey is APVVNWNPINAYMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2N3O/c1-2-3-4-5-6-7-14-8-10-15(11-9-14)19-24-20(26-25-19)17-12-16(21)13-23-18(17)22/h8-13H,2-7H2,1H3.
What are the key properties of 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole?
5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole has a molecular weight of 390.31 g/mol, XLogP of 6.62, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2,5-dichloro-3-pyridinyl)-3-(4-heptylphenyl)-1,2,4-oxadiazole is sourced from PubChem (CID 2800155), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).