butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate

C21H19ClO6 — CID 4574770

IUPACbutan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCCC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C21H19ClO6/c1-3-13(2)27-20(23)12-25-14-8-9-15-18(10-14)26-11-19(21(15)24)28-17-7-5-4-6-16(17)22/h4-11,13H,3,12H2,1-2H3
InChIKeyUDWDISJOOGMWRO-UHFFFAOYSA-N
MW402.83 g/mol
LogP4.96
Rot. Bonds7

About butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate

butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate (PubChem CID 4574770) has the molecular formula C21H19ClO6 and a molecular weight of 402.83 g/mol. Its IUPAC name is butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Namebutan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate
PubChem CID4574770
Molecular FormulaC21H19ClO6
Molecular Weight402.83 g/mol
Exact Mass402.09
IUPAC Namebutan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate
SMILESCCC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1
InChIInChI=1S/C21H19ClO6/c1-3-13(2)27-20(23)12-25-14-8-9-15-18(10-14)26-11-19(21(15)24)28-17-7-5-4-6-16(17)22/h4-11,13H,3,12H2,1-2H3
InChIKeyUDWDISJOOGMWRO-UHFFFAOYSA-N
XLogP4.96
TPSA74.97 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.83
LogP ≤ 54.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate (CID 4574770) is butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate is CCC(C)OC(=O)COc1ccc2c(=O)c(Oc3ccccc3Cl)coc2c1.
What is the InChIKey of butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is UDWDISJOOGMWRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19ClO6/c1-3-13(2)27-20(23)12-25-14-8-9-15-18(10-14)26-11-19(21(15)24)28-17-7-5-4-6-16(17)22/h4-11,13H,3,12H2,1-2H3.
What are the key properties of butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate?
butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 402.83 g/mol, XLogP of 4.96, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for butan-2-yl 2-[3-(2-chlorophenoxy)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 4574770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).