methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate

C23H22O8 — CID 2017265

IUPACmethyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2coc3cc(OCC(=O)OC(C)(C)C)ccc3c2=O)cc1
InChIInChI=1S/C23H22O8/c1-23(2,3)31-20(24)13-28-16-9-10-17-18(11-16)29-12-19(21(17)25)30-15-7-5-14(6-8-15)22(26)27-4/h5-12H,13H2,1-4H3
InChIKeyZANYJLSTBRWOHE-UHFFFAOYSA-N
MW426.42 g/mol
LogP4.09
Rot. Bonds6

About methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate

methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate (PubChem CID 2017265) has the molecular formula C23H22O8 and a molecular weight of 426.42 g/mol. Its IUPAC name is methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate.

Molecular Properties

Compound Namemethyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
PubChem CID2017265
Molecular FormulaC23H22O8
Molecular Weight426.42 g/mol
Exact Mass426.13
IUPAC Namemethyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate
SMILESCOC(=O)c1ccc(Oc2coc3cc(OCC(=O)OC(C)(C)C)ccc3c2=O)cc1
InChIInChI=1S/C23H22O8/c1-23(2,3)31-20(24)13-28-16-9-10-17-18(11-16)29-12-19(21(17)25)30-15-7-5-14(6-8-15)22(26)27-4/h5-12H,13H2,1-4H3
InChIKeyZANYJLSTBRWOHE-UHFFFAOYSA-N
XLogP4.09
TPSA101.27 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.42
LogP ≤ 54.09
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

methyl 4-[4-oxo-7-(2-oxo-2-prop-2-enoxyethoxy)chromen-3-yl]oxybenzoate
CID 2000754
methyl 2-[3-(4-tert-butylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1033940
N-tert-butyl-2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxyacetamide
CID 9372519
butan-2-yl 2-[3-(4-ethylphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 4574769
benzyl 2-[3-(4-methoxyphenoxy)-4-oxochromen-7-yl]oxyacetate
CID 1182996
[3-(4-methoxyphenoxy)-4-oxochromen-7-yl] 3,3-dimethylbutanoate
CID 2791400
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
2-[3-(4-fluorophenoxy)-4-oxochromen-7-yl]oxy-N-propylacetamide
CID 9372561
2-[3-(2,4-dimethylphenoxy)-4-oxochromen-7-yl]oxyacetic acid
CID 7745041

Frequently Asked Questions

What is the IUPAC name of methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate?
The IUPAC name of methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate (CID 2017265) is methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate.
What is the SMILES notation for methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate?
The canonical SMILES for methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate is COC(=O)c1ccc(Oc2coc3cc(OCC(=O)OC(C)(C)C)ccc3c2=O)cc1.
What is the InChIKey of methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate?
The InChIKey is ZANYJLSTBRWOHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22O8/c1-23(2,3)31-20(24)13-28-16-9-10-17-18(11-16)29-12-19(21(17)25)30-15-7-5-14(6-8-15)22(26)27-4/h5-12H,13H2,1-4H3.
What are the key properties of methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate?
methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate has a molecular weight of 426.42 g/mol, XLogP of 4.09, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[7-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethoxy]-4-oxochromen-3-yl]oxybenzoate is sourced from PubChem (CID 2017265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).