4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

C20H26ClFN4O4Si — CID 58941768

IUPAC4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCC(C)[Si](OCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)(C(C)C)C(C)C
InChIInChI=1S/C20H26ClFN4O4Si/c1-11(2)31(12(3)4,13(5)6)28-10-17-18(24-30-23-17)19-25-29-20(27)26(19)14-7-8-16(22)15(21)9-14/h7-9,11-13H,10H2,1-6H3
InChIKeyYNPKJBISWNBKBN-UHFFFAOYSA-N
MW468.99 g/mol
LogP5.36
Rot. Bonds8

About 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one

4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (PubChem CID 58941768) has the molecular formula C20H26ClFN4O4Si and a molecular weight of 468.99 g/mol. Its IUPAC name is 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
PubChem CID58941768
Molecular FormulaC20H26ClFN4O4Si
Molecular Weight468.99 g/mol
Exact Mass468.14
IUPAC Name4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one
SMILESCC(C)[Si](OCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)(C(C)C)C(C)C
InChIInChI=1S/C20H26ClFN4O4Si/c1-11(2)31(12(3)4,13(5)6)28-10-17-18(24-30-23-17)19-25-29-20(27)26(19)14-7-8-16(22)15(21)9-14/h7-9,11-13H,10H2,1-6H3
InChIKeyYNPKJBISWNBKBN-UHFFFAOYSA-N
XLogP5.36
TPSA96.18 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.99
LogP ≤ 55.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The IUPAC name of 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one (CID 58941768) is 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The canonical SMILES for 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is CC(C)[Si](OCc1nonc1-c1noc(=O)n1-c1ccc(F)c(Cl)c1)(C(C)C)C(C)C.
What is the InChIKey of 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
The InChIKey is YNPKJBISWNBKBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26ClFN4O4Si/c1-11(2)31(12(3)4,13(5)6)28-10-17-18(24-30-23-17)19-25-29-20(27)26(19)14-7-8-16(22)15(21)9-14/h7-9,11-13H,10H2,1-6H3.
What are the key properties of 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one?
4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one has a molecular weight of 468.99 g/mol, XLogP of 5.36, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-4-fluorophenyl)-3-[4-[tri(propan-2-yl)silyloxymethyl]-1,2,5-oxadiazol-3-yl]-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 58941768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).