methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

C22H19F3O6 — CID 2955939

IUPACmethyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H19F3O6/c1-11-5-6-12(2)16(9-11)30-19-18(26)15-8-7-14(29-13(3)21(27)28-4)10-17(15)31-20(19)22(23,24)25/h5-10,13H,1-4H3
InChIKeyDXLHQYRGYGXGGO-UHFFFAOYSA-N
MW436.38 g/mol
LogP5.16
Rot. Bonds5

About methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate

methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (PubChem CID 2955939) has the molecular formula C22H19F3O6 and a molecular weight of 436.38 g/mol. Its IUPAC name is methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.

Molecular Properties

Compound Namemethyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
PubChem CID2955939
Molecular FormulaC22H19F3O6
Molecular Weight436.38 g/mol
Exact Mass436.11
IUPAC Namemethyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
SMILESCOC(=O)C(C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1
InChIInChI=1S/C22H19F3O6/c1-11-5-6-12(2)16(9-11)30-19-18(26)15-8-7-14(29-13(3)21(27)28-4)10-17(15)31-20(19)22(23,24)25/h5-10,13H,1-4H3
InChIKeyDXLHQYRGYGXGGO-UHFFFAOYSA-N
XLogP5.16
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.38
LogP ≤ 55.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate with MolForge

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Related Compounds

methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 110275224
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
[3-(4-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 2-(4-chlorophenoxy)propanoate
CID 4066518
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
7-methoxy-3-(2-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 1193474
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
methyl 2-[2-(4-methoxyphenyl)-7-methyl-4-oxochromen-3-yl]oxypropanoate
CID 5172607
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
7-hydroxy-3-[4-(4-methylphenyl)phenoxy]-2-(trifluoromethyl)chromen-4-one
CID 7140127
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 1182848
2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The IUPAC name of methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate (CID 2955939) is methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate.
What is the SMILES notation for methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The canonical SMILES for methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is COC(=O)C(C)Oc1ccc2c(=O)c(Oc3cc(C)ccc3C)c(C(F)(F)F)oc2c1.
What is the InChIKey of methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
The InChIKey is DXLHQYRGYGXGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19F3O6/c1-11-5-6-12(2)16(9-11)30-19-18(26)15-8-7-14(29-13(3)21(27)28-4)10-17(15)31-20(19)22(23,24)25/h5-10,13H,1-4H3.
What are the key properties of methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate?
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate has a molecular weight of 436.38 g/mol, XLogP of 5.16, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate is sourced from PubChem (CID 2955939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).