2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole

C18H19Cl2N3O3 — CID 14836022

IUPAC2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3nnc(C)o3)cc2Cl)on1
InChIInChI=1S/C18H19Cl2N3O3/c1-11-8-14(26-23-11)6-4-3-5-7-24-17-15(19)9-13(10-16(17)20)18-22-21-12(2)25-18/h8-10H,3-7H2,1-2H3
InChIKeyCOEUKQUBCYYCFX-UHFFFAOYSA-N
MW396.27 g/mol
LogP5.44
Rot. Bonds8

About 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole

2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole (PubChem CID 14836022) has the molecular formula C18H19Cl2N3O3 and a molecular weight of 396.27 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole
PubChem CID14836022
Molecular FormulaC18H19Cl2N3O3
Molecular Weight396.27 g/mol
Exact Mass395.08
IUPAC Name2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole
SMILESCc1cc(CCCCCOc2c(Cl)cc(-c3nnc(C)o3)cc2Cl)on1
InChIInChI=1S/C18H19Cl2N3O3/c1-11-8-14(26-23-11)6-4-3-5-7-24-17-15(19)9-13(10-16(17)20)18-22-21-12(2)25-18/h8-10H,3-7H2,1-2H3
InChIKeyCOEUKQUBCYYCFX-UHFFFAOYSA-N
XLogP5.44
TPSA74.18 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.27
LogP ≤ 55.44
H-Bond Donors ≤ 50
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 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
The IUPAC name of 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole (CID 14836022) is 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole.
What is the SMILES notation for 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
The canonical SMILES for 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole is Cc1cc(CCCCCOc2c(Cl)cc(-c3nnc(C)o3)cc2Cl)on1.
What is the InChIKey of 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
The InChIKey is COEUKQUBCYYCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19Cl2N3O3/c1-11-8-14(26-23-11)6-4-3-5-7-24-17-15(19)9-13(10-16(17)20)18-22-21-12(2)25-18/h8-10H,3-7H2,1-2H3.
What are the key properties of 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole?
2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole has a molecular weight of 396.27 g/mol, XLogP of 5.44, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[5-(3-methyl-1,2-oxazol-5-yl)pentoxy]phenyl]-5-methyl-1,3,4-oxadiazole is sourced from PubChem (CID 14836022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).