methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate

C22H22N2O6 — CID 125430358

IUPACmethyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O
InChIInChI=1S/C22H22N2O6/c1-28-19(26)11-16(14-3-2-6-23-12-14)20-17(25)5-4-15-21(27)18(30-22(15)20)13-24-7-9-29-10-8-24/h2-6,12-13,16,25H,7-11H2,1H3/b18-13-/t16-/m1/s1
InChIKeyJDJDFHUUYYEAIZ-OKSBFYSISA-N
MW410.43 g/mol
LogP2.23
Rot. Bonds5

About methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate

methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate (PubChem CID 125430358) has the molecular formula C22H22N2O6 and a molecular weight of 410.43 g/mol. Its IUPAC name is methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate.

Molecular Properties

Compound Namemethyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
PubChem CID125430358
Molecular FormulaC22H22N2O6
Molecular Weight410.43 g/mol
Exact Mass410.15
IUPAC Namemethyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate
SMILESCOC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O
InChIInChI=1S/C22H22N2O6/c1-28-19(26)11-16(14-3-2-6-23-12-14)20-17(25)5-4-15-21(27)18(30-22(15)20)13-24-7-9-29-10-8-24/h2-6,12-13,16,25H,7-11H2,1H3/b18-13-/t16-/m1/s1
InChIKeyJDJDFHUUYYEAIZ-OKSBFYSISA-N
XLogP2.23
TPSA98.19 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 52.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_E(44)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate?
The IUPAC name of methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate (CID 125430358) is methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate.
What is the SMILES notation for methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate?
The canonical SMILES for methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate is COC(=O)C[C@H](c1cccnc1)c1c(O)ccc2c1O/C(=C\N1CCOCC1)C2=O.
What is the InChIKey of methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate?
The InChIKey is JDJDFHUUYYEAIZ-OKSBFYSISA-N. The full InChI is InChI=1S/C22H22N2O6/c1-28-19(26)11-16(14-3-2-6-23-12-14)20-17(25)5-4-15-21(27)18(30-22(15)20)13-24-7-9-29-10-8-24/h2-6,12-13,16,25H,7-11H2,1H3/b18-13-/t16-/m1/s1.
What are the key properties of methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate?
methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate has a molecular weight of 410.43 g/mol, XLogP of 2.23, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (3R)-3-[(2Z)-6-hydroxy-2-(morpholin-4-ylmethylidene)-3-oxo-1-benzofuran-7-yl]-3-pyridin-3-ylpropanoate is sourced from PubChem (CID 125430358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).