methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate

C22H22O6 — CID 1033940

IUPACmethyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1
InChIInChI=1S/C22H22O6/c1-22(2,3)14-5-7-15(8-6-14)28-19-12-27-18-11-16(26-13-20(23)25-4)9-10-17(18)21(19)24/h5-12H,13H2,1-4H3
InChIKeyHEAHJYQZVGRKNA-UHFFFAOYSA-N
MW382.41 g/mol
LogP4.43
Rot. Bonds5

About methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate

methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate (PubChem CID 1033940) has the molecular formula C22H22O6 and a molecular weight of 382.41 g/mol. Its IUPAC name is methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namemethyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
PubChem CID1033940
Molecular FormulaC22H22O6
Molecular Weight382.41 g/mol
Exact Mass382.14
IUPAC Namemethyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCOC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1
InChIInChI=1S/C22H22O6/c1-22(2,3)14-5-7-15(8-6-14)28-19-12-27-18-11-16(26-13-20(23)25-4)9-10-17(18)21(19)24/h5-12H,13H2,1-4H3
InChIKeyHEAHJYQZVGRKNA-UHFFFAOYSA-N
XLogP4.43
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.41
LogP ≤ 54.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
CID 2017265
2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxy-2-methylpropanoic acid
CID 22681499
N-tert-butyl-2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 9372519
methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
CID 2000754
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
3-[3-[4-(2-methylbutan-2-yl)phenoxy]-4-oxochromen-7-yl]oxypropanoic acid
CID 22687629
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 4574769
2-[4-oxo-3-(4-phenylphenoxy)chromen-7-yl]oxyacetic acid
CID 7745073
7-ethoxy-3-(4-methoxyphenoxy)chromen-4-one
CID 719937
N-cyclohexyl-2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 1192171
2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-N-(4-methoxyphenyl)acetamide
CID 2357934

Frequently Asked Questions

What is the IUPAC name of methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate (CID 1033940) is methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate is COC(=O)COc1ccc2c(=O)c(Oc3ccc(C(C)(C)C)cc3)coc2c1.
What is the InChIKey of methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is HEAHJYQZVGRKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22O6/c1-22(2,3)14-5-7-15(8-6-14)28-19-12-27-18-11-16(26-13-20(23)25-4)9-10-17(18)21(19)24/h5-12H,13H2,1-4H3.
What are the key properties of methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate?
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 382.41 g/mol, XLogP of 4.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 1033940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).