1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone

C19H18N2O4 — CID 166626960

IUPAC1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC3)c12
InChIInChI=1S/C19H18N2O4/c1-11(22)17-18-13(10-21-7-2-8-21)15(24)5-6-16(18)25-19(17)14-4-3-12(23)9-20-14/h3-6,9,23-24H,2,7-8,10H2,1H3
InChIKeyGLRQFGYXMZJXAU-UHFFFAOYSA-N
MW338.36 g/mol
LogP3.31
Rot. Bonds4

About 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone

1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone (PubChem CID 166626960) has the molecular formula C19H18N2O4 and a molecular weight of 338.36 g/mol. Its IUPAC name is 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
PubChem CID166626960
Molecular FormulaC19H18N2O4
Molecular Weight338.36 g/mol
Exact Mass338.13
IUPAC Name1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC3)c12
InChIInChI=1S/C19H18N2O4/c1-11(22)17-18-13(10-21-7-2-8-21)15(24)5-6-16(18)25-19(17)14-4-3-12(23)9-20-14/h3-6,9,23-24H,2,7-8,10H2,1H3
InChIKeyGLRQFGYXMZJXAU-UHFFFAOYSA-N
XLogP3.31
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.36
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-4-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3000201
Ethyl 5-hydroxy-2-methyl-4-[(morpholin-4-yl)(pyridin-3-yl)methyl]naphtho[1,2-b]furan-3-carboxylate
CID 3313092
(3-Fluoroazetidin-1-yl)-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166627310
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166627991
1-[5-Hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
CID 166628545
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166629076
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-4-methyl-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166631230
Azetidin-1-yl-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(piperidin-1-ylmethyl)-1-benzofuran-3-yl]methanone
CID 166633346
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633462
5-hydroxy-2-(5-hydroxy-2-pyridinyl)-N-methyl-4-(2-oxa-7-azaspiro[3.4]octan-7-ylmethyl)-1-benzofuran-3-carboxamide
CID 166633816
2-(4,5,7,7-Tetramethyl-8,9-dihydrofuro[3,2-f]chromen-2-yl)pyridine
CID 44127164
(4-Hydroxy-3-methyl-6-phenyl-1-benzofuran-2-yl)-(3-methoxy-2-pyridinyl)methanone
CID 44393903

Frequently Asked Questions

What is the IUPAC name of 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone (CID 166626960) is 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone is CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCC3)c12.
What is the InChIKey of 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone?
The InChIKey is GLRQFGYXMZJXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H18N2O4/c1-11(22)17-18-13(10-21-7-2-8-21)15(24)5-6-16(18)25-19(17)14-4-3-12(23)9-20-14/h3-6,9,23-24H,2,7-8,10H2,1H3.
What are the key properties of 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone?
1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone has a molecular weight of 338.36 g/mol, XLogP of 3.31, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 166626960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).