7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one

C21H15F3N4O4 — CID 87237283

IUPAC7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2ccc3ccc(=O)oc3c2)n1
InChIInChI=1S/C21H15F3N4O4/c1-2-30-19-26-18(25-14-5-3-4-13(10-14)21(22,23)24)27-20(28-19)31-15-8-6-12-7-9-17(29)32-16(12)11-15/h3-11H,2H2,1H3,(H,25,26,27,28)
InChIKeyAFXGPZWPTYXQNQ-UHFFFAOYSA-N
MW444.37 g/mol
LogP4.93
Rot. Bonds6

About 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one

7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one (PubChem CID 87237283) has the molecular formula C21H15F3N4O4 and a molecular weight of 444.37 g/mol. Its IUPAC name is 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one.

Molecular Properties

Compound Name7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
PubChem CID87237283
Molecular FormulaC21H15F3N4O4
Molecular Weight444.37 g/mol
Exact Mass444.10
IUPAC Name7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one
SMILESCCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2ccc3ccc(=O)oc3c2)n1
InChIInChI=1S/C21H15F3N4O4/c1-2-30-19-26-18(25-14-5-3-4-13(10-14)21(22,23)24)27-20(28-19)31-15-8-6-12-7-9-17(29)32-16(12)11-15/h3-11H,2H2,1H3,(H,25,26,27,28)
InChIKeyAFXGPZWPTYXQNQ-UHFFFAOYSA-N
XLogP4.93
TPSA99.37 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.37
LogP ≤ 54.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one?
The IUPAC name of 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one (CID 87237283) is 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one.
What is the SMILES notation for 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one?
The canonical SMILES for 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one is CCOc1nc(Nc2cccc(C(F)(F)F)c2)nc(Oc2ccc3ccc(=O)oc3c2)n1.
What is the InChIKey of 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one?
The InChIKey is AFXGPZWPTYXQNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H15F3N4O4/c1-2-30-19-26-18(25-14-5-3-4-13(10-14)21(22,23)24)27-20(28-19)31-15-8-6-12-7-9-17(29)32-16(12)11-15/h3-11H,2H2,1H3,(H,25,26,27,28).
What are the key properties of 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one?
7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one has a molecular weight of 444.37 g/mol, XLogP of 4.93, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[4-ethoxy-6-[3-(trifluoromethyl)anilino]-1,3,5-triazin-2-yl]oxy]chromen-2-one is sourced from PubChem (CID 87237283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).