diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate

C25H23NO8 — CID 134137872

IUPACdiethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2O)Nc2c1c1ccccc1oc2=O
InChIInChI=1S/C25H23NO8/c1-4-32-23(28)19-18-14-8-6-7-9-17(14)34-25(30)22(18)26-21(20(19)24(29)33-5-2)15-12-13(31-3)10-11-16(15)27/h6-12,21,26-27H,4-5H2,1-3H3/t21-/m1/s1
InChIKeyAOFSMOCTZKRREA-OAQYLSRUSA-N
MW465.46 g/mol
LogP3.55
Rot. Bonds6

About diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate

diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate (PubChem CID 134137872) has the molecular formula C25H23NO8 and a molecular weight of 465.46 g/mol. Its IUPAC name is diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate.

Molecular Properties

Compound Namediethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate
PubChem CID134137872
Molecular FormulaC25H23NO8
Molecular Weight465.46 g/mol
Exact Mass465.14
IUPAC Namediethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate
SMILESCCOC(=O)C1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2O)Nc2c1c1ccccc1oc2=O
InChIInChI=1S/C25H23NO8/c1-4-32-23(28)19-18-14-8-6-7-9-17(14)34-25(30)22(18)26-21(20(19)24(29)33-5-2)15-12-13(31-3)10-11-16(15)27/h6-12,21,26-27H,4-5H2,1-3H3/t21-/m1/s1
InChIKeyAOFSMOCTZKRREA-OAQYLSRUSA-N
XLogP3.55
TPSA124.30 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.46
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'cumarine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate?
The IUPAC name of diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate (CID 134137872) is diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate.
What is the SMILES notation for diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate?
The canonical SMILES for diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate is CCOC(=O)C1=C(C(=O)OCC)[C@@H](c2cc(OC)ccc2O)Nc2c1c1ccccc1oc2=O.
What is the InChIKey of diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate?
The InChIKey is AOFSMOCTZKRREA-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H23NO8/c1-4-32-23(28)19-18-14-8-6-7-9-17(14)34-25(30)22(18)26-21(20(19)24(29)33-5-2)15-12-13(31-3)10-11-16(15)27/h6-12,21,26-27H,4-5H2,1-3H3/t21-/m1/s1.
What are the key properties of diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate?
diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate has a molecular weight of 465.46 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl (3R)-3-(2-hydroxy-5-methoxyphenyl)-5-oxo-3,4-dihydrochromeno[3,4-b]pyridine-1,2-dicarboxylate is sourced from PubChem (CID 134137872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).