6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

C21H20ClN3O3 — CID 53101092

IUPAC6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1nc(-c3ccc(Cl)cc3)no1)C(=O)CO2
InChIInChI=1S/C21H20ClN3O3/c1-21(2,3)14-6-9-17-16(10-14)25(19(26)12-27-17)11-18-23-20(24-28-18)13-4-7-15(22)8-5-13/h4-10H,11-12H2,1-3H3
InChIKeyYVWJVXDMMKHSKP-UHFFFAOYSA-N
MW397.86 g/mol
LogP4.61
Rot. Bonds3

About 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one

6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (PubChem CID 53101092) has the molecular formula C21H20ClN3O3 and a molecular weight of 397.86 g/mol. Its IUPAC name is 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
PubChem CID53101092
Molecular FormulaC21H20ClN3O3
Molecular Weight397.86 g/mol
Exact Mass397.12
IUPAC Name6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one
SMILESCC(C)(C)c1ccc2c(c1)N(Cc1nc(-c3ccc(Cl)cc3)no1)C(=O)CO2
InChIInChI=1S/C21H20ClN3O3/c1-21(2,3)14-6-9-17-16(10-14)25(19(26)12-27-17)11-18-23-20(24-28-18)13-4-7-15(22)8-5-13/h4-10H,11-12H2,1-3H3
InChIKeyYVWJVXDMMKHSKP-UHFFFAOYSA-N
XLogP4.61
TPSA68.46 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.86
LogP ≤ 54.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The IUPAC name of 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one (CID 53101092) is 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The canonical SMILES for 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is CC(C)(C)c1ccc2c(c1)N(Cc1nc(-c3ccc(Cl)cc3)no1)C(=O)CO2.
What is the InChIKey of 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
The InChIKey is YVWJVXDMMKHSKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20ClN3O3/c1-21(2,3)14-6-9-17-16(10-14)25(19(26)12-27-17)11-18-23-20(24-28-18)13-4-7-15(22)8-5-13/h4-10H,11-12H2,1-3H3.
What are the key properties of 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one?
6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one has a molecular weight of 397.86 g/mol, XLogP of 4.61, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-tert-butyl-4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1,4-benzoxazin-3-one is sourced from PubChem (CID 53101092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).