2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate

C23H21F3O6 — CID 1182848

IUPAC2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC(C)C)ccc3c2=O)c1
InChIInChI=1S/C23H21F3O6/c1-13(2)11-30-19(27)12-29-15-7-8-17-18(10-15)32-22(23(24,25)26)21(20(17)28)31-16-6-4-5-14(3)9-16/h4-10,13H,11-12H2,1-3H3
InChIKeyLIKQJSPISUWVIQ-UHFFFAOYSA-N
MW450.41 g/mol
LogP5.49
Rot. Bonds7

About 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate

2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate (PubChem CID 1182848) has the molecular formula C23H21F3O6 and a molecular weight of 450.41 g/mol. Its IUPAC name is 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate.

Molecular Properties

Compound Name2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
PubChem CID1182848
Molecular FormulaC23H21F3O6
Molecular Weight450.41 g/mol
Exact Mass450.13
IUPAC Name2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
SMILESCc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC(C)C)ccc3c2=O)c1
InChIInChI=1S/C23H21F3O6/c1-13(2)11-30-19(27)12-29-15-7-8-17-18(10-15)32-22(23(24,25)26)21(20(17)28)31-16-6-4-5-14(3)9-16/h4-10,13H,11-12H2,1-3H3
InChIKeyLIKQJSPISUWVIQ-UHFFFAOYSA-N
XLogP5.49
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500450.41
LogP ≤ 55.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetic acid
CID 7140143
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 5059872
[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl] 2-aminopropanoate
CID 21204102
N-benzyl-2-[3-(4-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetamide
CID 1193495
3-[4-oxo-3-phenoxy-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 20989867
7-butoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 2315896
methyl 2-[3-(2,5-dimethylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoate
CID 2955939
ethyl 2-[6-ethyl-3-naphthalen-2-yloxy-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate
CID 2337444
7-methoxy-3-phenoxy-2-(trifluoromethyl)chromen-4-one
CID 746340
(2R)-2-[3-(4-tert-butylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxypropanoic acid
CID 7140147
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

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The IUPAC name of 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate (CID 1182848) is 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate.
What is the SMILES notation for 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The canonical SMILES for 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate is Cc1cccc(Oc2c(C(F)(F)F)oc3cc(OCC(=O)OCC(C)C)ccc3c2=O)c1.
What is the InChIKey of 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
The InChIKey is LIKQJSPISUWVIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3O6/c1-13(2)11-30-19(27)12-29-15-7-8-17-18(10-15)32-22(23(24,25)26)21(20(17)28)31-16-6-4-5-14(3)9-16/h4-10,13H,11-12H2,1-3H3.
What are the key properties of 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate?
2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate has a molecular weight of 450.41 g/mol, XLogP of 5.49, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 2-[3-(3-methylphenoxy)-4-oxo-2-(trifluoromethyl)chromen-7-yl]oxyacetate is sourced from PubChem (CID 1182848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).