ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

C26H22O10 — CID 162212037

IUPACethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(C)=O)cc(=O)c34)cccc2o1
InChIInChI=1S/C26H22O10/c1-3-32-26(31)23-11-17(30)25-19(7-5-9-21(25)36-23)34-13-15(28)12-33-18-6-4-8-20-24(18)16(29)10-22(35-20)14(2)27/h4-11,15,28H,3,12-13H2,1-2H3
InChIKeyVUNIWRDJTHCBPT-UHFFFAOYSA-N
MW494.45 g/mol
LogP3.10
Rot. Bonds9

About ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate

ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (PubChem CID 162212037) has the molecular formula C26H22O10 and a molecular weight of 494.45 g/mol. Its IUPAC name is ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
PubChem CID162212037
Molecular FormulaC26H22O10
Molecular Weight494.45 g/mol
Exact Mass494.12
IUPAC Nameethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(C)=O)cc(=O)c34)cccc2o1
InChIInChI=1S/C26H22O10/c1-3-32-26(31)23-11-17(30)25-19(7-5-9-21(25)36-23)34-13-15(28)12-33-18-6-4-8-20-24(18)16(29)10-22(35-20)14(2)27/h4-11,15,28H,3,12-13H2,1-2H3
InChIKeyVUNIWRDJTHCBPT-UHFFFAOYSA-N
XLogP3.10
TPSA142.48 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.45
LogP ≤ 53.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate (CID 162212037) is ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is CCOC(=O)c1cc(=O)c2c(OCC(O)COc3cccc4oc(C(C)=O)cc(=O)c34)cccc2o1.
What is the InChIKey of ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
The InChIKey is VUNIWRDJTHCBPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22O10/c1-3-32-26(31)23-11-17(30)25-19(7-5-9-21(25)36-23)34-13-15(28)12-33-18-6-4-8-20-24(18)16(29)10-22(35-20)14(2)27/h4-11,15,28H,3,12-13H2,1-2H3.
What are the key properties of ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate?
ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate has a molecular weight of 494.45 g/mol, XLogP of 3.10, 9 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[3-(2-acetyl-4-oxochromen-5-yl)oxy-2-hydroxypropoxy]-4-oxochromene-2-carboxylate is sourced from PubChem (CID 162212037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).