[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate

C22H15F3N2O4 — CID 2068111

IUPAC[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C
InChIInChI=1S/C22H15F3N2O4/c1-12-17(30-13(2)28)9-8-16-19(29)18(21(22(23,24)25)31-20(12)16)14-10-26-27(11-14)15-6-4-3-5-7-15/h3-11H,1-2H3
InChIKeyNZYAANONWPRUML-UHFFFAOYSA-N
MW428.37 g/mol
LogP4.90
Rot. Bonds3

About [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate

[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate (PubChem CID 2068111) has the molecular formula C22H15F3N2O4 and a molecular weight of 428.37 g/mol. Its IUPAC name is [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
PubChem CID2068111
Molecular FormulaC22H15F3N2O4
Molecular Weight428.37 g/mol
Exact Mass428.10
IUPAC Name[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C
InChIInChI=1S/C22H15F3N2O4/c1-12-17(30-13(2)28)9-8-16-19(29)18(21(22(23,24)25)31-20(12)16)14-10-26-27(11-14)15-6-4-3-5-7-15/h3-11H,1-2H3
InChIKeyNZYAANONWPRUML-UHFFFAOYSA-N
XLogP4.90
TPSA74.33 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.37
LogP ≤ 54.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The IUPAC name of [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate (CID 2068111) is [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate.
What is the SMILES notation for [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The canonical SMILES for [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate is CC(=O)Oc1ccc2c(=O)c(-c3cnn(-c4ccccc4)c3)c(C(F)(F)F)oc2c1C.
What is the InChIKey of [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The InChIKey is NZYAANONWPRUML-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15F3N2O4/c1-12-17(30-13(2)28)9-8-16-19(29)18(21(22(23,24)25)31-20(12)16)14-10-26-27(11-14)15-6-4-3-5-7-15/h3-11H,1-2H3.
What are the key properties of [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
[8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate has a molecular weight of 428.37 g/mol, XLogP of 4.90, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [8-methyl-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate is sourced from PubChem (CID 2068111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).