4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

C18H15F3N2O3 — CID 139819989

IUPAC4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C18H15F3N2O3/c1-3-23-15-8-12(10-4-6-11(26-2)7-5-10)13(18(19,20)21)9-14(15)22-16(24)17(23)25/h4-9H,3H2,1-2H3,(H,22,24)
InChIKeyXFSSAETZVPGVEI-UHFFFAOYSA-N
MW364.32 g/mol
LogP3.40
Rot. Bonds3

About 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione

4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (PubChem CID 139819989) has the molecular formula C18H15F3N2O3 and a molecular weight of 364.32 g/mol. Its IUPAC name is 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.

Molecular Properties

Compound Name4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
PubChem CID139819989
Molecular FormulaC18H15F3N2O3
Molecular Weight364.32 g/mol
Exact Mass364.10
IUPAC Name4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione
SMILESCCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccc(OC)cc3)cc21
InChIInChI=1S/C18H15F3N2O3/c1-3-23-15-8-12(10-4-6-11(26-2)7-5-10)13(18(19,20)21)9-14(15)22-16(24)17(23)25/h4-9H,3H2,1-2H3,(H,22,24)
InChIKeyXFSSAETZVPGVEI-UHFFFAOYSA-N
XLogP3.40
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.32
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The IUPAC name of 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione (CID 139819989) is 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione.
What is the SMILES notation for 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The canonical SMILES for 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is CCn1c(=O)c(=O)[nH]c2cc(C(F)(F)F)c(-c3ccc(OC)cc3)cc21.
What is the InChIKey of 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
The InChIKey is XFSSAETZVPGVEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15F3N2O3/c1-3-23-15-8-12(10-4-6-11(26-2)7-5-10)13(18(19,20)21)9-14(15)22-16(24)17(23)25/h4-9H,3H2,1-2H3,(H,22,24).
What are the key properties of 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione?
4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione has a molecular weight of 364.32 g/mol, XLogP of 3.40, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-6-(4-methoxyphenyl)-7-(trifluoromethyl)-1H-quinoxaline-2,3-dione is sourced from PubChem (CID 139819989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).