5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

C27H32Cl3N3O5 — CID 70135940

About 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (PubChem CID 70135940) has the molecular formula C27H32Cl3N3O5 and a molecular weight of 584.93 g/mol. Its IUPAC name is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

Molecular Properties

• Compound Name: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
• PubChem CID: 70135940
• Molecular Formula: C27H32Cl3N3O5
• Molecular Weight: 584.93 g/mol
• Exact Mass: 583.14
• IUPAC Name: 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one
• SMILES: CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)CON(Cc2ccccc2Cl)C1=O
• InChI: InChI=1S/C15H18Cl2N2O3.C12H14ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h6-8H,1-5H3;3-6H,7-8H2,1-2H3
• InChIKey: QPVYOJNXKCDXFE-UHFFFAOYSA-N
• XLogP: 6.86
• TPSA: 86.80 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	584.93
LogP ≤ 5	6.86
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?

The IUPAC name of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one (CID 70135940) is 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one.

What is the SMILES notation for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?

The canonical SMILES for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is CC(C)Oc1cc(-n2nc(C(C)(C)C)oc2=O)c(Cl)cc1Cl.CC1(C)CON(Cc2ccccc2Cl)C1=O.

What is the InChIKey of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?

The InChIKey is QPVYOJNXKCDXFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18Cl2N2O3.C12H14ClNO2/c1-8(2)21-12-7-11(9(16)6-10(12)17)19-14(20)22-13(18-19)15(3,4)5;1-12(2)8-16-14(11(12)15)7-9-5-3-4-6-10(9)13/h6-8H,1-5H3;3-6H,7-8H2,1-2H3.

What are the key properties of 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one?

5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one has a molecular weight of 584.93 g/mol, XLogP of 6.86, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-tert-butyl-3-(2,4-dichloro-5-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-one;2-[(2-chlorophenyl)methyl]-4,4-dimethyl-1,2-oxazolidin-3-one is sourced from PubChem (CID 70135940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).