butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate

C24H23F3O6 — CID 5059872

IUPACbutan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)CC)ccc3c2=O)cc1
InChIInChI=1S/C24H23F3O6/c1-4-14(3)31-20(28)13-30-17-10-11-18-19(12-17)33-23(24(25,26)27)22(21(18)29)32-16-8-6-15(5-2)7-9-16/h6-12,14H,4-5,13H2,1-3H3
InChIKeyPZRYSDUXELQAPB-UHFFFAOYSA-N
MW464.44 g/mol
LogP5.89
Rot. Bonds8

About butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate

butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate (PubChem CID 5059872) has the molecular formula C24H23F3O6 and a molecular weight of 464.44 g/mol. Its IUPAC name is butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebutan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
PubChem CID5059872
Molecular FormulaC24H23F3O6
Molecular Weight464.44 g/mol
Exact Mass464.14
IUPAC Namebutan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESCCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)CC)ccc3c2=O)cc1
InChIInChI=1S/C24H23F3O6/c1-4-14(3)31-20(28)13-30-17-10-11-18-19(12-17)33-23(24(25,26)27)22(21(18)29)32-16-8-6-15(5-2)7-9-16/h6-12,14H,4-5,13H2,1-3H3
InChIKeyPZRYSDUXELQAPB-UHFFFAOYSA-N
XLogP5.89
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500464.44
LogP ≤ 55.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The IUPAC name of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate (CID 5059872) is butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate.
What is the SMILES notation for butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The canonical SMILES for butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate is CCc1ccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OC(C)CC)ccc3c2=O)cc1.
What is the InChIKey of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The InChIKey is PZRYSDUXELQAPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23F3O6/c1-4-14(3)31-20(28)13-30-17-10-11-18-19(12-17)33-23(24(25,26)27)22(21(18)29)32-16-8-6-15(5-2)7-9-16/h6-12,14H,4-5,13H2,1-3H3.
What are the key properties of butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate has a molecular weight of 464.44 g/mol, XLogP of 5.89, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate is sourced from PubChem (CID 5059872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).