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

C23H15F3N2O6 — CID 1320940

IUPAC[8-acetyloxy-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)oc2c1OC(C)=O
InChIInChI=1S/C23H15F3N2O6/c1-12(29)32-17-9-8-16-19(31)18(14-10-27-28(11-14)15-6-4-3-5-7-15)22(23(24,25)26)34-20(16)21(17)33-13(2)30/h3-11H,1-2H3
InChIKeyXCRONNHXEKOSSG-UHFFFAOYSA-N
MW472.38 g/mol
LogP4.52
Rot. Bonds4

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

[8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate (PubChem CID 1320940) has the molecular formula C23H15F3N2O6 and a molecular weight of 472.38 g/mol. Its IUPAC name is [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate
PubChem CID1320940
Molecular FormulaC23H15F3N2O6
Molecular Weight472.38 g/mol
Exact Mass472.09
IUPAC Name[8-acetyloxy-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)oc2c1OC(C)=O
InChIInChI=1S/C23H15F3N2O6/c1-12(29)32-17-9-8-16-19(31)18(14-10-27-28(11-14)15-6-4-3-5-7-15)22(23(24,25)26)34-20(16)21(17)33-13(2)30/h3-11H,1-2H3
InChIKeyXCRONNHXEKOSSG-UHFFFAOYSA-N
XLogP4.52
TPSA100.63 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.38
LogP ≤ 54.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The IUPAC name of [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate (CID 1320940) is [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate.
What is the SMILES notation for [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The canonical SMILES for [8-acetyloxy-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)oc2c1OC(C)=O.
What is the InChIKey of [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
The InChIKey is XCRONNHXEKOSSG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H15F3N2O6/c1-12(29)32-17-9-8-16-19(31)18(14-10-27-28(11-14)15-6-4-3-5-7-15)22(23(24,25)26)34-20(16)21(17)33-13(2)30/h3-11H,1-2H3.
What are the key properties of [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate?
[8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate has a molecular weight of 472.38 g/mol, XLogP of 4.52, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [8-acetyloxy-4-oxo-3-(1-phenylpyrazol-4-yl)-2-(trifluoromethyl)chromen-7-yl] acetate is sourced from PubChem (CID 1320940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).