1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate

C26H32Cl2N4O9 — CID 159101543

About 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate (PubChem CID 159101543) has the molecular formula C26H32Cl2N4O9 and a molecular weight of 615.47 g/mol. Its IUPAC name is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate.

Molecular Properties

• Compound Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate
• PubChem CID: 159101543
• Molecular Formula: C26H32Cl2N4O9
• Molecular Weight: 615.47 g/mol
• Exact Mass: 614.15
• IUPAC Name: 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate
• SMILES: COC1=C(Cl)C(O)N(c2cc(C(C)(C)C)on2)C1=O.COC1=C(Cl)C(OC(C)=O)N(c2cc(C(C)(C)C)on2)C1=O
• InChI: InChI=1S/C14H17ClN2O5.C12H15ClN2O4/c1-7(18)21-13-10(15)11(20-5)12(19)17(13)9-6-8(22-16-9)14(2,3)4;1-12(2,3)6-5-7(14-19-6)15-10(16)8(13)9(18-4)11(15)17/h6,13H,1-5H3;5,10,16H,1-4H3
• InChIKey: KDIQPYDVDJMJLV-UHFFFAOYSA-N
• XLogP: 4.04
• TPSA: 157.67 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	615.47
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate?

The IUPAC name of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate (CID 159101543) is 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate.

What is the SMILES notation for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate?

The canonical SMILES for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate is COC1=C(Cl)C(O)N(c2cc(C(C)(C)C)on2)C1=O.COC1=C(Cl)C(OC(C)=O)N(c2cc(C(C)(C)C)on2)C1=O.

What is the InChIKey of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate?

The InChIKey is KDIQPYDVDJMJLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O5.C12H15ClN2O4/c1-7(18)21-13-10(15)11(20-5)12(19)17(13)9-6-8(22-16-9)14(2,3)4;1-12(2,3)6-5-7(14-19-6)15-10(16)8(13)9(18-4)11(15)17/h6,13H,1-5H3;5,10,16H,1-4H3.

What are the key properties of 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate?

1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate has a molecular weight of 615.47 g/mol, XLogP of 4.04, 5 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-2-hydroxy-4-methoxy-2H-pyrrol-5-one;[1-(5-tert-butyl-1,2-oxazol-3-yl)-3-chloro-4-methoxy-5-oxo-2H-pyrrol-2-yl] acetate is sourced from PubChem (CID 159101543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).