methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

C22H19F3O7 — CID 110275221

IUPACmethyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(C)C(=O)OC)ccc2c1=O
InChIInChI=1S/C22H19F3O7/c1-4-29-15-7-5-6-8-16(15)31-19-18(26)14-10-9-13(30-12(2)21(27)28-3)11-17(14)32-20(19)22(23,24)25/h5-12H,4H2,1-3H3
InChIKeyNOKXTOFRPHYAQZ-UHFFFAOYSA-N
MW452.38 g/mol
LogP4.94
Rot. Bonds7

About methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (PubChem CID 110275221) has the molecular formula C22H19F3O7 and a molecular weight of 452.38 g/mol. Its IUPAC name is methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
PubChem CID110275221
Molecular FormulaC22H19F3O7
Molecular Weight452.38 g/mol
Exact Mass452.11
IUPAC Namemethyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESCCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(C)C(=O)OC)ccc2c1=O
InChIInChI=1S/C22H19F3O7/c1-4-29-15-7-5-6-8-16(15)31-19-18(26)14-10-9-13(30-12(2)21(27)28-3)11-17(14)32-20(19)22(23,24)25/h5-12H,4H2,1-3H3
InChIKeyNOKXTOFRPHYAQZ-UHFFFAOYSA-N
XLogP4.94
TPSA84.20 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.38
LogP ≤ 54.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-chloro-2-phenylacetate
CID 110274436
3-(2-ethoxyphenoxy)-7-hydroxy-2-(trifluoromethyl)chromen-4-one
CID 5449307
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
methyl (2S)-2-[3-(4-ethoxyphenoxy)-4-oxochromen-7-yl]oxypropanoate
CID 984092
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
propyl 2-[3-(3,4-dimethoxyphenyl)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2788873

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The IUPAC name of methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (CID 110275221) is methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The canonical SMILES for methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is CCOc1ccccc1Oc1c(C(F)(F)F)oc2cc(OC(C)C(=O)OC)ccc2c1=O.
What is the InChIKey of methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The InChIKey is NOKXTOFRPHYAQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O7/c1-4-29-15-7-5-6-8-16(15)31-19-18(26)14-10-9-13(30-12(2)21(27)28-3)11-17(14)32-20(19)22(23,24)25/h5-12H,4H2,1-3H3.
What are the key properties of methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate has a molecular weight of 452.38 g/mol, XLogP of 4.94, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 110275221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).