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

C20H20N2O4 — CID 166628545

IUPAC1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12
InChIInChI=1S/C20H20N2O4/c1-12(23)18-19-14(11-22-8-2-3-9-22)16(25)6-7-17(19)26-20(18)15-5-4-13(24)10-21-15/h4-7,10,24-25H,2-3,8-9,11H2,1H3
InChIKeyQPAVKZPMZMIFLQ-UHFFFAOYSA-N
MW352.39 g/mol
LogP3.70
Rot. Bonds4

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

1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone (PubChem CID 166628545) has the molecular formula C20H20N2O4 and a molecular weight of 352.39 g/mol. Its IUPAC name is 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone.

Molecular Properties

Compound Name1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
PubChem CID166628545
Molecular FormulaC20H20N2O4
Molecular Weight352.39 g/mol
Exact Mass352.14
IUPAC Name1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone
SMILESCC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12
InChIInChI=1S/C20H20N2O4/c1-12(23)18-19-14(11-22-8-2-3-9-22)16(25)6-7-17(19)26-20(18)15-5-4-13(24)10-21-15/h4-7,10,24-25H,2-3,8-9,11H2,1H3
InChIKeyQPAVKZPMZMIFLQ-UHFFFAOYSA-N
XLogP3.70
TPSA86.80 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.39
LogP ≤ 53.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

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
1-[4-(Azetidin-1-ylmethyl)-5-hydroxy-2-(5-hydroxy-2-pyridinyl)-1-benzofuran-3-yl]ethanone
CID 166626960
(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
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-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone?
The IUPAC name of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone (CID 166628545) is 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone.
What is the SMILES notation for 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone?
The canonical SMILES for 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone is CC(=O)c1c(-c2ccc(O)cn2)oc2ccc(O)c(CN3CCCC3)c12.
What is the InChIKey of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone?
The InChIKey is QPAVKZPMZMIFLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N2O4/c1-12(23)18-19-14(11-22-8-2-3-9-22)16(25)6-7-17(19)26-20(18)15-5-4-13(24)10-21-15/h4-7,10,24-25H,2-3,8-9,11H2,1H3.
What are the key properties of 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone?
1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone has a molecular weight of 352.39 g/mol, XLogP of 3.70, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-hydroxy-2-(5-hydroxy-2-pyridinyl)-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]ethanone is sourced from PubChem (CID 166628545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).