4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole

C20H17N3O4 — CID 122493903

IUPAC4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole
SMILESc1ccc(C[C@@]2(c3nc4c(-c5cnoc5)cccc4[nH]3)COOCO2)cc1
InChIInChI=1S/C20H17N3O4/c1-2-5-14(6-3-1)9-20(12-26-27-13-24-20)19-22-17-8-4-7-16(18(17)23-19)15-10-21-25-11-15/h1-8,10-11H,9,12-13H2,(H,22,23)/t20-/m0/s1
InChIKeyDYTKJEVUEQPHKI-FQEVSTJZSA-N
MW363.37 g/mol
LogP3.59
Rot. Bonds4

About 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole

4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole (PubChem CID 122493903) has the molecular formula C20H17N3O4 and a molecular weight of 363.37 g/mol. Its IUPAC name is 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole.

Molecular Properties

Compound Name4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole
PubChem CID122493903
Molecular FormulaC20H17N3O4
Molecular Weight363.37 g/mol
Exact Mass363.12
IUPAC Name4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole
SMILESc1ccc(C[C@@]2(c3nc4c(-c5cnoc5)cccc4[nH]3)COOCO2)cc1
InChIInChI=1S/C20H17N3O4/c1-2-5-14(6-3-1)9-20(12-26-27-13-24-20)19-22-17-8-4-7-16(18(17)23-19)15-10-21-25-11-15/h1-8,10-11H,9,12-13H2,(H,22,23)/t20-/m0/s1
InChIKeyDYTKJEVUEQPHKI-FQEVSTJZSA-N
XLogP3.59
TPSA82.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.37
LogP ≤ 53.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole?
The IUPAC name of 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole (CID 122493903) is 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole.
What is the SMILES notation for 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole?
The canonical SMILES for 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole is c1ccc(C[C@@]2(c3nc4c(-c5cnoc5)cccc4[nH]3)COOCO2)cc1.
What is the InChIKey of 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole?
The InChIKey is DYTKJEVUEQPHKI-FQEVSTJZSA-N. The full InChI is InChI=1S/C20H17N3O4/c1-2-5-14(6-3-1)9-20(12-26-27-13-24-20)19-22-17-8-4-7-16(18(17)23-19)15-10-21-25-11-15/h1-8,10-11H,9,12-13H2,(H,22,23)/t20-/m0/s1.
What are the key properties of 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole?
4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole has a molecular weight of 363.37 g/mol, XLogP of 3.59, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[(5R)-5-benzyl-1,2,4-trioxan-5-yl]-1H-benzimidazol-4-yl]-1,2-oxazole is sourced from PubChem (CID 122493903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).