methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

C22H17F3O8 — CID 110275224

IUPACmethyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)C(=O)OC)ccc3c2=O)cc1
InChIInChI=1S/C22H17F3O8/c1-11(20(27)29-2)31-14-8-9-15-16(10-14)33-19(22(23,24)25)18(17(15)26)32-13-6-4-12(5-7-13)21(28)30-3/h4-11H,1-3H3
InChIKeyRXASDBMZVHNKLA-UHFFFAOYSA-N
MW466.36 g/mol
LogP4.33
Rot. Bonds6

About methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate

methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (PubChem CID 110275224) has the molecular formula C22H17F3O8 and a molecular weight of 466.36 g/mol. Its IUPAC name is methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
PubChem CID110275224
Molecular FormulaC22H17F3O8
Molecular Weight466.36 g/mol
Exact Mass466.09
IUPAC Namemethyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)C(=O)OC)ccc3c2=O)cc1
InChIInChI=1S/C22H17F3O8/c1-11(20(27)29-2)31-14-8-9-15-16(10-14)33-19(22(23,24)25)18(17(15)26)32-13-6-4-12(5-7-13)21(28)30-3/h4-11H,1-3H3
InChIKeyRXASDBMZVHNKLA-UHFFFAOYSA-N
XLogP4.33
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.36
LogP ≤ 54.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-[7-(4-fluorobenzoyl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 2017757
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939
methyl 2-[3-(2-ethoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 110275221
methyl 4-[7-[2-(4-methoxyphenyl)-2-oxoethoxy]-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate
CID 95398738
[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
methyl 4-[2-methyl-4-oxo-7-[2-(2,3,4,5,6-pentafluorophenoxy)propanoyloxy]chromen-3-yl]oxybenzoate
CID 110274143
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
7-methoxy-3-(4-propan-2-ylphenoxy)-2-(trifluoromethyl)chromen-4-one
CID 2406943
[3-(4-ethoxycarbonylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 3,4-dimethoxybenzoate
CID 95397751
[3-(2-methoxyphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl] 4-fluorobenzoate
CID 2002161
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate (CID 110275224) is methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2c(C(F)(F)F)oc3cc(OC(C)C(=O)OC)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
The InChIKey is RXASDBMZVHNKLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H17F3O8/c1-11(20(27)29-2)31-14-8-9-15-16(10-14)33-19(22(23,24)25)18(17(15)26)32-13-6-4-12(5-7-13)21(28)30-3/h4-11H,1-3H3.
What are the key properties of methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate?
methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate has a molecular weight of 466.36 g/mol, XLogP of 4.33, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-(1-methoxy-1-oxopropan-2-yl)oxy-4-oxo-2-(trifluoromethyl)chromen-3-yl]oxybenzoate is sourced from PubChem (CID 110275224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).