[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate

C21H17F3O5 — CID 1036412

IUPAC[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)=O)ccc3c2=O)cc1
InChIInChI=1S/C21H17F3O5/c1-3-4-13-5-7-14(8-6-13)28-19-18(26)16-10-9-15(27-12(2)25)11-17(16)29-20(19)21(22,23)24/h5-11H,3-4H2,1-2H3
InChIKeyHGXRFJKGSFIYRF-UHFFFAOYSA-N
MW406.36 g/mol
LogP5.48
Rot. Bonds5

About [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate

[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate (PubChem CID 1036412) has the molecular formula C21H17F3O5 and a molecular weight of 406.36 g/mol. Its IUPAC name is [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate.

Molecular Properties

Compound Name[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
PubChem CID1036412
Molecular FormulaC21H17F3O5
Molecular Weight406.36 g/mol
Exact Mass406.10
IUPAC Name[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate
SMILESCCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)=O)ccc3c2=O)cc1
InChIInChI=1S/C21H17F3O5/c1-3-4-13-5-7-14(8-6-13)28-19-18(26)16-10-9-15(27-12(2)25)11-17(16)29-20(19)21(22,23)24/h5-11H,3-4H2,1-2H3
InChIKeyHGXRFJKGSFIYRF-UHFFFAOYSA-N
XLogP5.48
TPSA65.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500406.36
LogP ≤ 55.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
[4-oxo-3-(4-propoxycarbonylphenoxy)-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397752
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
ethyl 4-[7-(diphenylcarbamoyloxy)-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 4631054
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
[3-(4-iodophenoxy)-8-methyl-4-oxo-2-(trifluoromethyl)chromen-7-yl] acetate
CID 1386919
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147

Frequently Asked Questions

What is the IUPAC name of [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate?
The IUPAC name of [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate (CID 1036412) is [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate.
What is the SMILES notation for [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate?
The canonical SMILES for [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate is CCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)=O)ccc3c2=O)cc1.
What is the InChIKey of [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate?
The InChIKey is HGXRFJKGSFIYRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3O5/c1-3-4-13-5-7-14(8-6-13)28-19-18(26)16-10-9-15(27-12(2)25)11-17(16)29-20(19)21(22,23)24/h5-11H,3-4H2,1-2H3.
What are the key properties of [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate?
[4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate has a molecular weight of 406.36 g/mol, XLogP of 5.48, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-oxo-3-(4-propylphenoxy)-2-(trifluoromethyl)chromen-7-yl] acetate is sourced from PubChem (CID 1036412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).