ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate

C21H20O8 — CID 5390015

IUPACethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C(=O)OCC)oc3cc(O)c(CC)cc3c2=O)o1
InChIInChI=1S/C21H20O8/c1-4-11-9-12-16(10-13(11)22)29-19(21(25)27-6-3)17(18(12)23)14-7-8-15(28-14)20(24)26-5-2/h7-10,22H,4-6H2,1-3H3
InChIKeyRRULFUDBYAJXKI-UHFFFAOYSA-N
MW400.38 g/mol
LogP3.67
Rot. Bonds6

About ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate

ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate (PubChem CID 5390015) has the molecular formula C21H20O8 and a molecular weight of 400.38 g/mol. Its IUPAC name is ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate
PubChem CID5390015
Molecular FormulaC21H20O8
Molecular Weight400.38 g/mol
Exact Mass400.12
IUPAC Nameethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate
SMILESCCOC(=O)c1ccc(-c2c(C(=O)OCC)oc3cc(O)c(CC)cc3c2=O)o1
InChIInChI=1S/C21H20O8/c1-4-11-9-12-16(10-13(11)22)29-19(21(25)27-6-3)17(18(12)23)14-7-8-15(28-14)20(24)26-5-2/h7-10,22H,4-6H2,1-3H3
InChIKeyRRULFUDBYAJXKI-UHFFFAOYSA-N
XLogP3.67
TPSA116.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.38
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate?
The IUPAC name of ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate (CID 5390015) is ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate.
What is the SMILES notation for ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate?
The canonical SMILES for ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate is CCOC(=O)c1ccc(-c2c(C(=O)OCC)oc3cc(O)c(CC)cc3c2=O)o1.
What is the InChIKey of ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate?
The InChIKey is RRULFUDBYAJXKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20O8/c1-4-11-9-12-16(10-13(11)22)29-19(21(25)27-6-3)17(18(12)23)14-7-8-15(28-14)20(24)26-5-2/h7-10,22H,4-6H2,1-3H3.
What are the key properties of ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate?
ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate has a molecular weight of 400.38 g/mol, XLogP of 3.67, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(5-ethoxycarbonylfuran-2-yl)-6-ethyl-7-hydroxy-4-oxochromene-2-carboxylate is sourced from PubChem (CID 5390015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).