2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

C22H20Cl2N4O6 — CID 22339594

IUPAC2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC1(C)CN(C(=O)c2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc2O)CCO1
InChIInChI=1S/C22H20Cl2N4O6/c1-22(2)11-27(5-6-33-22)20(31)14-9-13(3-4-17(14)29)34-19-15(23)7-12(8-16(19)24)28-21(32)26-18(30)10-25-28/h3-4,7-10,29H,5-6,11H2,1-2H3,(H,26,30,32)
InChIKeyKWKHJLLVAQNZTK-UHFFFAOYSA-N
MW507.33 g/mol
LogP2.98
Rot. Bonds4

About 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione

2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (PubChem CID 22339594) has the molecular formula C22H20Cl2N4O6 and a molecular weight of 507.33 g/mol. Its IUPAC name is 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.

Molecular Properties

Compound Name2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
PubChem CID22339594
Molecular FormulaC22H20Cl2N4O6
Molecular Weight507.33 g/mol
Exact Mass506.08
IUPAC Name2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione
SMILESCC1(C)CN(C(=O)c2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc2O)CCO1
InChIInChI=1S/C22H20Cl2N4O6/c1-22(2)11-27(5-6-33-22)20(31)14-9-13(3-4-17(14)29)34-19-15(23)7-12(8-16(19)24)28-21(32)26-18(30)10-25-28/h3-4,7-10,29H,5-6,11H2,1-2H3,(H,26,30,32)
InChIKeyKWKHJLLVAQNZTK-UHFFFAOYSA-N
XLogP2.98
TPSA126.75 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.33
LogP ≤ 52.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The IUPAC name of 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione (CID 22339594) is 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione.
What is the SMILES notation for 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The canonical SMILES for 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is CC1(C)CN(C(=O)c2cc(Oc3c(Cl)cc(-n4ncc(=O)[nH]c4=O)cc3Cl)ccc2O)CCO1.
What is the InChIKey of 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
The InChIKey is KWKHJLLVAQNZTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N4O6/c1-22(2)11-27(5-6-33-22)20(31)14-9-13(3-4-17(14)29)34-19-15(23)7-12(8-16(19)24)28-21(32)26-18(30)10-25-28/h3-4,7-10,29H,5-6,11H2,1-2H3,(H,26,30,32).
What are the key properties of 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione?
2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione has a molecular weight of 507.33 g/mol, XLogP of 2.98, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3,5-dichloro-4-[3-(2,2-dimethylmorpholine-4-carbonyl)-4-hydroxyphenoxy]phenyl]-1,2,4-triazine-3,5-dione is sourced from PubChem (CID 22339594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).