tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate

C27H31ClN2O4 — CID 58136484

IUPACtert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
SMILESCC(C)(C)OC(=O)C(c1ccc(CN2N=C(c3ccccc3Cl)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C27H31ClN2O4/c1-27(2,3)34-26(32)24(19-8-4-5-9-19)20-14-12-18(13-15-20)16-30-23(31)17-33-25(29-30)21-10-6-7-11-22(21)28/h6-7,10-15,19,24H,4-5,8-9,16-17H2,1-3H3
InChIKeyAVLDVIHZLJZUKO-UHFFFAOYSA-N
MW483.01 g/mol
LogP5.68
Rot. Bonds6

About tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate

tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate (PubChem CID 58136484) has the molecular formula C27H31ClN2O4 and a molecular weight of 483.01 g/mol. Its IUPAC name is tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate.

Molecular Properties

Compound Nametert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
PubChem CID58136484
Molecular FormulaC27H31ClN2O4
Molecular Weight483.01 g/mol
Exact Mass482.20
IUPAC Nametert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate
SMILESCC(C)(C)OC(=O)C(c1ccc(CN2N=C(c3ccccc3Cl)OCC2=O)cc1)C1CCCC1
InChIInChI=1S/C27H31ClN2O4/c1-27(2,3)34-26(32)24(19-8-4-5-9-19)20-14-12-18(13-15-20)16-30-23(31)17-33-25(29-30)21-10-6-7-11-22(21)28/h6-7,10-15,19,24H,4-5,8-9,16-17H2,1-3H3
InChIKeyAVLDVIHZLJZUKO-UHFFFAOYSA-N
XLogP5.68
TPSA68.20 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.01
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
The IUPAC name of tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate (CID 58136484) is tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate.
What is the SMILES notation for tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
The canonical SMILES for tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate is CC(C)(C)OC(=O)C(c1ccc(CN2N=C(c3ccccc3Cl)OCC2=O)cc1)C1CCCC1.
What is the InChIKey of tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
The InChIKey is AVLDVIHZLJZUKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31ClN2O4/c1-27(2,3)34-26(32)24(19-8-4-5-9-19)20-14-12-18(13-15-20)16-30-23(31)17-33-25(29-30)21-10-6-7-11-22(21)28/h6-7,10-15,19,24H,4-5,8-9,16-17H2,1-3H3.
What are the key properties of tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate?
tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate has a molecular weight of 483.01 g/mol, XLogP of 5.68, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[4-[[2-(2-chlorophenyl)-5-oxo-1,3,4-oxadiazin-4-yl]methyl]phenyl]-2-cyclopentylacetate is sourced from PubChem (CID 58136484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).