5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide

C24H17Cl2FN4O5 — CID 22339398

IUPAC5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C24H17Cl2FN4O5/c25-18-9-15(31-24(35)30-21(33)12-29-31)10-19(26)22(18)36-16-5-6-20(32)17(11-16)23(34)28-8-7-13-1-3-14(27)4-2-13/h1-6,9-12,32H,7-8H2,(H,28,34)(H,30,33,35)
InChIKeyYEPGQXOUDUTNHE-UHFFFAOYSA-N
MW531.33 g/mol
LogP3.84
Rot. Bonds7

About 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide

5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide (PubChem CID 22339398) has the molecular formula C24H17Cl2FN4O5 and a molecular weight of 531.33 g/mol. Its IUPAC name is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide.

Molecular Properties

Compound Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
PubChem CID22339398
Molecular FormulaC24H17Cl2FN4O5
Molecular Weight531.33 g/mol
Exact Mass530.06
IUPAC Name5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide
SMILESO=C(NCCc1ccc(F)cc1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O
InChIInChI=1S/C24H17Cl2FN4O5/c25-18-9-15(31-24(35)30-21(33)12-29-31)10-19(26)22(18)36-16-5-6-20(32)17(11-16)23(34)28-8-7-13-1-3-14(27)4-2-13/h1-6,9-12,32H,7-8H2,(H,28,34)(H,30,33,35)
InChIKeyYEPGQXOUDUTNHE-UHFFFAOYSA-N
XLogP3.84
TPSA126.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.33
LogP ≤ 53.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
The IUPAC name of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide (CID 22339398) is 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide.
What is the SMILES notation for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
The canonical SMILES for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide is O=C(NCCc1ccc(F)cc1)c1cc(Oc2c(Cl)cc(-n3ncc(=O)[nH]c3=O)cc2Cl)ccc1O.
What is the InChIKey of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
The InChIKey is YEPGQXOUDUTNHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17Cl2FN4O5/c25-18-9-15(31-24(35)30-21(33)12-29-31)10-19(26)22(18)36-16-5-6-20(32)17(11-16)23(34)28-8-7-13-1-3-14(27)4-2-13/h1-6,9-12,32H,7-8H2,(H,28,34)(H,30,33,35).
What are the key properties of 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide?
5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide has a molecular weight of 531.33 g/mol, XLogP of 3.84, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2,6-dichloro-4-(3,5-dioxo-1,2,4-triazin-2-yl)phenoxy]-N-[2-(4-fluorophenyl)ethyl]-2-hydroxybenzamide is sourced from PubChem (CID 22339398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).