tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate

C21H20O7 — CID 67521570

IUPACtert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIInChI=1S/C21H20O7/c1-21(2,3)28-18(24)11-26-14-8-16(23)19-17(9-14)27-10-15(20(19)25)12-4-6-13(22)7-5-12/h4-10,22-23H,11H2,1-3H3
InChIKeyYPOKFBDECWOLEY-UHFFFAOYSA-N
MW384.38 g/mol
LogP3.59
Rot. Bonds4

About tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate

tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate (PubChem CID 67521570) has the molecular formula C21H20O7 and a molecular weight of 384.38 g/mol. Its IUPAC name is tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate.

Molecular Properties

Compound Nametert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
PubChem CID67521570
Molecular FormulaC21H20O7
Molecular Weight384.38 g/mol
Exact Mass384.12
IUPAC Nametert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate
SMILESCC(C)(C)OC(=O)COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1
InChIInChI=1S/C21H20O7/c1-21(2,3)28-18(24)11-26-14-8-16(23)19-17(9-14)27-10-15(20(19)25)12-4-6-13(22)7-5-12/h4-10,22-23H,11H2,1-3H3
InChIKeyYPOKFBDECWOLEY-UHFFFAOYSA-N
XLogP3.59
TPSA106.20 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.38
LogP ≤ 53.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The IUPAC name of tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate (CID 67521570) is tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate.
What is the SMILES notation for tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The canonical SMILES for tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate is CC(C)(C)OC(=O)COc1cc(O)c2c(=O)c(-c3ccc(O)cc3)coc2c1.
What is the InChIKey of tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate?
The InChIKey is YPOKFBDECWOLEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O7/c1-21(2,3)28-18(24)11-26-14-8-16(23)19-17(9-14)27-10-15(20(19)25)12-4-6-13(22)7-5-12/h4-10,22-23H,11H2,1-3H3.
What are the key properties of tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate?
tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate has a molecular weight of 384.38 g/mol, XLogP of 3.59, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[5-hydroxy-3-(4-hydroxyphenyl)-4-oxochromen-7-yl]oxyacetate is sourced from PubChem (CID 67521570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).