[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone

C21H21NO4 — CID 127255296

IUPAC[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)c1
InChIInChI=1S/C21H21NO4/c1-25-15-6-4-5-14(11-15)21(24)17-13-26-19-8-7-18(23)16(20(17)19)12-22-9-2-3-10-22/h4-8,11,13,23H,2-3,9-10,12H2,1H3
InChIKeyOSXMSUVNDMPUID-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.97
Rot. Bonds5

About [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone

[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone (PubChem CID 127255296) has the molecular formula C21H21NO4 and a molecular weight of 351.40 g/mol. Its IUPAC name is [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone.

Molecular Properties

Compound Name[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
PubChem CID127255296
Molecular FormulaC21H21NO4
Molecular Weight351.40 g/mol
Exact Mass351.15
IUPAC Name[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone
SMILESCOc1cccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)c1
InChIInChI=1S/C21H21NO4/c1-25-15-6-4-5-14(11-15)21(24)17-13-26-19-8-7-18(23)16(20(17)19)12-22-9-2-3-10-22/h4-8,11,13,23H,2-3,9-10,12H2,1H3
InChIKeyOSXMSUVNDMPUID-UHFFFAOYSA-N
XLogP3.97
TPSA62.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone 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

[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-(5-methoxy-1-benzofuran-3-yl)methanone
CID 1208316
[5-hydroxy-4-(morpholin-4-ylmethyl)-1-benzofuran-3-yl]-naphthalen-2-ylmethanone
CID 127254802
[4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-5-hydroxy-1-benzofuran-3-yl]-(furan-2-yl)methanone
CID 99997912
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644518
1-(3-methoxyphenyl)-3-piperidin-1-ylpropan-1-one
CID 46743519
3-(azepan-1-ylmethyl)-4-hydroxy-5-[[4-(3-methoxyphenyl)piperazin-1-yl]methyl]pyran-2-one
CID 71700964
7-hydroxy-3-(4-methoxyphenyl)-8-(piperidin-1-ylmethyl)chromen-4-one
CID 6052176
azepan-1-yl-(3-methoxyphenyl)methanone
CID 669437
(2,5-dibromothiophen-3-yl)-(3-methoxyphenyl)methanone
CID 43344972
(1S,9R)-11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 100628169
11-[[5-hydroxy-3-(thiophene-3-carbonyl)-1-benzofuran-4-yl]methyl]-7,11-diazatricyclo[7.3.1.02,7]trideca-2,4-dien-6-one
CID 123132722
1-(3-methoxyphenyl)-2-[methyl(2-pyrrolidin-1-ylethyl)amino]ethanone
CID 63207254

Frequently Asked Questions

What is the IUPAC name of [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone?
The IUPAC name of [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone (CID 127255296) is [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone.
What is the SMILES notation for [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone?
The canonical SMILES for [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone is COc1cccc(C(=O)c2coc3ccc(O)c(CN4CCCC4)c23)c1.
What is the InChIKey of [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone?
The InChIKey is OSXMSUVNDMPUID-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21NO4/c1-25-15-6-4-5-14(11-15)21(24)17-13-26-19-8-7-18(23)16(20(17)19)12-22-9-2-3-10-22/h4-8,11,13,23H,2-3,9-10,12H2,1H3.
What are the key properties of [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone?
[5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone has a molecular weight of 351.40 g/mol, XLogP of 3.97, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [5-hydroxy-4-(pyrrolidin-1-ylmethyl)-1-benzofuran-3-yl]-(3-methoxyphenyl)methanone is sourced from PubChem (CID 127255296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).