5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one

C21H31NO6 — CID 19369856

IUPAC5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one
SMILESCOc1c(O)c(C)c2c(c1OC)OC(C)(CCCCC(=O)N1CCOCC1)C2
InChIInChI=1S/C21H31NO6/c1-14-15-13-21(2,28-18(15)20(26-4)19(25-3)17(14)24)8-6-5-7-16(23)22-9-11-27-12-10-22/h24H,5-13H2,1-4H3
InChIKeyKMVSUGQWMWVPHY-UHFFFAOYSA-N
MW393.48 g/mol
LogP2.83
Rot. Bonds7

About 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one

5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one (PubChem CID 19369856) has the molecular formula C21H31NO6 and a molecular weight of 393.48 g/mol. Its IUPAC name is 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one.

Molecular Properties

Compound Name5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one
PubChem CID19369856
Molecular FormulaC21H31NO6
Molecular Weight393.48 g/mol
Exact Mass393.22
IUPAC Name5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one
SMILESCOc1c(O)c(C)c2c(c1OC)OC(C)(CCCCC(=O)N1CCOCC1)C2
InChIInChI=1S/C21H31NO6/c1-14-15-13-21(2,28-18(15)20(26-4)19(25-3)17(14)24)8-6-5-7-16(23)22-9-11-27-12-10-22/h24H,5-13H2,1-4H3
InChIKeyKMVSUGQWMWVPHY-UHFFFAOYSA-N
XLogP2.83
TPSA77.46 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.48
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one?
The IUPAC name of 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one (CID 19369856) is 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one.
What is the SMILES notation for 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one?
The canonical SMILES for 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one is COc1c(O)c(C)c2c(c1OC)OC(C)(CCCCC(=O)N1CCOCC1)C2.
What is the InChIKey of 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one?
The InChIKey is KMVSUGQWMWVPHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31NO6/c1-14-15-13-21(2,28-18(15)20(26-4)19(25-3)17(14)24)8-6-5-7-16(23)22-9-11-27-12-10-22/h24H,5-13H2,1-4H3.
What are the key properties of 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one?
5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one has a molecular weight of 393.48 g/mol, XLogP of 2.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(5-hydroxy-6,7-dimethoxy-2,4-dimethyl-3H-1-benzofuran-2-yl)-1-morpholin-4-ylpentan-1-one is sourced from PubChem (CID 19369856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).