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

C22H23NO6 — CID 645092

IUPAC(2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
InChIInChI=1S/C22H23NO6/c1-26-14-3-5-19(27-2)15(11-14)22(25)17-13-29-20-6-4-18(24)16(21(17)20)12-23-7-9-28-10-8-23/h3-6,11,13,24H,7-10,12H2,1-2H3
InChIKeyHEFRYOSFVSUCDR-UHFFFAOYSA-N
MW397.43 g/mol
LogP3.22
Rot. Bonds6

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

(2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone (PubChem CID 645092) has the molecular formula C22H23NO6 and a molecular weight of 397.43 g/mol. Its IUPAC name is (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone.

Molecular Properties

Compound Name(2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone
PubChem CID645092
Molecular FormulaC22H23NO6
Molecular Weight397.43 g/mol
Exact Mass397.15
IUPAC Name(2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone
SMILESCOc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1
InChIInChI=1S/C22H23NO6/c1-26-14-3-5-19(27-2)15(11-14)22(25)17-13-29-20-6-4-18(24)16(21(17)20)12-23-7-9-28-10-8-23/h3-6,11,13,24H,7-10,12H2,1-2H3
InChIKeyHEFRYOSFVSUCDR-UHFFFAOYSA-N
XLogP3.22
TPSA81.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.43
LogP ≤ 53.22
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-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
The IUPAC name of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone (CID 645092) is (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone.
What is the SMILES notation for (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
The canonical SMILES for (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone is COc1ccc(OC)c(C(=O)c2coc3ccc(O)c(CN4CCOCC4)c23)c1.
What is the InChIKey of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
The InChIKey is HEFRYOSFVSUCDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23NO6/c1-26-14-3-5-19(27-2)15(11-14)22(25)17-13-29-20-6-4-18(24)16(21(17)20)12-23-7-9-28-10-8-23/h3-6,11,13,24H,7-10,12H2,1-2H3.
What are the key properties of (2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone?
(2,5-dimethoxyphenyl)-[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone has a molecular weight of 397.43 g/mol, XLogP of 3.22, 6 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-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]methanone is sourced from PubChem (CID 645092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).