(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone

C22H23NO6 — CID 141276513

IUPAC(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(C4COCCN4C)c23)c1
InChIInChI=1S/C22H23NO6/c1-23-8-9-28-12-16(23)21-17(24)5-7-19-20(21)15(11-29-19)22(25)14-10-13(26-2)4-6-18(14)27-3/h4-7,10-11,16,24H,8-9,12H2,1-3H3
InChIKeyTZUZXJBSLUPRIM-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.39
Rot. Bonds5

About (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone

(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone (PubChem CID 141276513) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone
PubChem CID141276513
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(C4COCCN4C)c23)c1
InChIInChI=1S/C22H23NO6/c1-23-8-9-28-12-16(23)21-17(24)5-7-19-20(21)15(11-29-19)22(25)14-10-13(26-2)4-6-18(14)27-3/h4-7,10-11,16,24H,8-9,12H2,1-3H3
InChIKeyTZUZXJBSLUPRIM-UHFFFAOYSA-N
XLogP3.39
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone (CID 141276513) is (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone is COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(C4COCCN4C)c23)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone?
The InChIKey is TZUZXJBSLUPRIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-23-8-9-28-12-16(23)21-17(24)5-7-19-20(21)15(11-29-19)22(25)14-10-13(26-2)4-6-18(14)27-3/h4-7,10-11,16,24H,8-9,12H2,1-3H3.
What are the key properties of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone?
(2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone has a molecular weight of 397.43 g/mol, XLogP of 3.39, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,5-dimethoxyphenyl)-[5-hydroxy-4-(4-methylmorpholin-3-yl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 141276513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).