ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate

C23H23F2NO5 — CID 122644523

IUPACethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)c(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C23H23F2NO5/c1-2-30-23(29)20-19-14(12-26-8-4-3-5-9-26)17(27)6-7-18(19)31-22(20)13-10-15(24)21(28)16(25)11-13/h6-7,10-11,27-28H,2-5,8-9,12H2,1H3
InChIKeyCPYPHVZLOILKNB-UHFFFAOYSA-N
MW431.44 g/mol
LogP4.95
Rot. Bonds5

About ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate

ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate (PubChem CID 122644523) has the molecular formula C23H23F2NO5 and a molecular weight of 431.44 g/mol. Its IUPAC name is ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate.

Molecular Properties

Compound Nameethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
PubChem CID122644523
Molecular FormulaC23H23F2NO5
Molecular Weight431.44 g/mol
Exact Mass431.15
IUPAC Nameethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate
SMILESCCOC(=O)c1c(-c2cc(F)c(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12
InChIInChI=1S/C23H23F2NO5/c1-2-30-23(29)20-19-14(12-26-8-4-3-5-9-26)17(27)6-7-18(19)31-22(20)13-10-15(24)21(28)16(25)11-13/h6-7,10-11,27-28H,2-5,8-9,12H2,1H3
InChIKeyCPYPHVZLOILKNB-UHFFFAOYSA-N
XLogP4.95
TPSA83.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.44
LogP ≤ 54.95
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-4-(morpholin-4-ylmethyl)-2-phenyl-1-benzofuran-3-carboxylate chloride
CID 46863701
2-(3-fluoro-4-hydroxyphenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644522
ethyl 5-hydroxy-4-[(2-methylpiperidin-1-yl)methyl]-2-phenyl-1-benzofuran-3-carboxylate;hydrochloride
CID 2891801
2-(4-fluorophenyl)-5-hydroxy-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644531
ethyl 1-(4-fluorophenyl)-5-hydroxy-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520780
ethyl 5-hydroxy-2-(4-hydroxyphenyl)-1-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 164520786
5-hydroxy-2-(4-methoxyphenyl)-N-methyl-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxamide
CID 122644518
2,3-dihydroxybutanedioic acid;bis(ethyl 4-[(2,6-dimethylpiperidin-1-yl)methyl]-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate)
CID 44786236
ethyl 6-fluoro-5-hydroxy-1-methyl-2-(pyrrolidin-1-ylmethyl)indole-3-carboxylate
CID 143754515
ethyl 2-(3,4-dimethoxyphenyl)-4-[(dimethylamino)methyl]-5-hydroxy-1-benzofuran-3-carboxylate;hydrochloride
CID 24834988
ethyl 4-chloro-5-hydroxy-2-phenyl-1-benzofuran-3-carboxylate
CID 23267424
ethyl 5-hydroxy-1-(4-methoxyphenyl)-2-methyl-4-(piperidin-1-ylmethyl)indole-3-carboxylate
CID 7327705

Frequently Asked Questions

What is the IUPAC name of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
The IUPAC name of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate (CID 122644523) is ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate.
What is the SMILES notation for ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
The canonical SMILES for ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate is CCOC(=O)c1c(-c2cc(F)c(O)c(F)c2)oc2ccc(O)c(CN3CCCCC3)c12.
What is the InChIKey of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
The InChIKey is CPYPHVZLOILKNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23F2NO5/c1-2-30-23(29)20-19-14(12-26-8-4-3-5-9-26)17(27)6-7-18(19)31-22(20)13-10-15(24)21(28)16(25)11-13/h6-7,10-11,27-28H,2-5,8-9,12H2,1H3.
What are the key properties of ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate?
ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate has a molecular weight of 431.44 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(3,5-difluoro-4-hydroxyphenyl)-5-hydroxy-4-(piperidin-1-ylmethyl)-1-benzofuran-3-carboxylate is sourced from PubChem (CID 122644523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).